Gaussian 09 GINC-KIMIK2107 CBGUSER 000130656 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:14,13,9,8,15,16,17,18,7,6,10,19,12,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:39O1O1NNCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s1s3s5;s2s3s7;s8;s9;s10;s10;s15;s16;s4s17s18;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1113.inp" -scrdir="/scratch/" chk=000130656.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130656 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 1 1 1 1 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 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 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 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 11 12 11 12 27 19 38 39 6 8 10 11 7 9 20 12 21 22 13 23 24 14 25 26 15 16 28 29 30 31 32 33 17 34 18 35 19 36 19 37 1.2335 1.231 1.3913 1.3877 1.0166 1.4106 1.0114 1.0113 1.5642 1.5492 1.5455 1.5433 1.5298 1.5353 1.1014 1.5054 1.0954 1.0946 1.5135 1.0963 1.0942 1.5134 1.0932 1.095 1.3883 1.3883 1.0942 1.0921 1.0968 1.0947 1.0939 1.0958 1.3949 1.0855 1.3948 1.0841 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 19 19 38 6 6 6 8 8 10 5 5 5 7 7 9 6 6 6 12 12 21 5 5 5 13 13 23 6 6 6 14 14 25 5 5 15 1 1 3 2 2 3 8 8 8 28 28 29 9 9 9 31 31 32 10 10 17 10 10 18 15 15 19 16 16 19 4 4 17 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 27 38 39 39 8 10 11 10 11 11 7 9 20 9 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 16 16 3 5 5 3 7 7 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 129.3039 115.312 115.3804 120.0291 120.03 119.9403 111.8523 109.2096 109.5166 113.0995 104.1714 108.8165 111.4456 114.0963 107.3315 109.0102 107.0642 107.5745 112.0608 110.7296 112.4405 105.1917 108.6656 107.3927 111.1096 111.3645 112.1137 107.1519 109.1131 105.7261 111.08 110.5692 111.6987 106.8215 109.0262 107.4568 119.5116 119.5393 120.9492 121.2916 122.0839 116.5456 122.7833 121.3294 115.8281 112.204 114.7281 108.7731 108.6472 105.4614 106.4676 111.8967 112.2507 109.6041 108.9905 107.4632 106.378 119.5211 122.8982 117.502 119.5236 122.8138 117.6558 120.0061 119.3291 120.6611 120.0088 119.3205 120.6704 120.0115 119.9972 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 12 12 27 27 11 11 27 27 38 38 39 39 8 8 8 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 8 8 11 11 6 6 8 8 10 10 5 5 5 9 9 9 20 20 20 5 5 5 7 7 7 20 20 20 6 6 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 16 16 5 5 15 15 10 10 34 34 10 10 35 35 15 15 36 36 16 16 37 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 12 12 12 12 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 1 5 1 5 2 7 2 7 17 18 17 18 7 9 20 7 9 20 7 9 20 13 23 24 13 23 24 13 23 24 15 16 15 16 15 16 1 3 1 3 1 3 12 21 22 12 21 22 12 21 22 14 25 26 14 25 26 14 25 26 2 3 2 3 2 3 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 4 18 4 18 4 17 4 17 176.8959 0.06 -2.3738 -179.2096 -177.6933 -0.4591 1.5759 178.8101 -179.8943 0.1559 -0.1637 179.8866 -61.6581 62.3325 -178.5848 172.3724 -63.637 55.4457 53.3027 177.2933 -63.624 177.5242 58.1531 -60.0825 -58.6654 -178.0366 63.7279 59.3273 -60.0439 -178.2795 -89.5068 90.5066 145.2443 -34.7423 29.9968 -149.9898 156.8375 -26.3538 -83.374 93.4346 37.5253 -145.666 -55.1139 -172.2238 67.6372 178.0678 60.9579 -59.1811 61.9751 -55.1347 -175.2737 176.0569 57.6379 -61.9774 -58.6534 -177.0725 63.3122 57.1119 -61.3071 179.0776 -154.4601 28.262 -34.076 148.6461 80.6746 -96.6033 -75.7226 48.902 167.9908 46.1364 170.761 -70.1501 160.1627 -75.2127 43.8762 -48.3608 74.5524 -167.4703 72.2968 -164.79 -46.8127 -171.8694 -48.9562 69.021 -179.9913 3.3189 -0.0048 -176.6947 179.9901 -0.9841 0.0037 179.0295 0.0089 -179.2971 176.8757 -2.4303 -0.0067 179.7831 -179.0823 0.7074 -179.9617 -0.0119 -0.665 179.2847 179.9606 0.0108 0.1737 -179.7761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11935 NPrTT= 60490 LenC2= 10947 LenP2D= 35988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00248 0.00332 0.00549 0.00593 0.00640 0.00989 0.01157 0.01519 0.01552 0.01560 0.01829 0.01967 0.02109 0.02130 0.02157 0.02166 0.02172 0.02201 0.02254 0.02340 0.02714 0.03356 0.03437 0.03629 0.03922 0.04751 0.04801 0.04882 0.04969 0.05440 0.05523 0.05542 0.05710 0.05722 0.05859 0.06304 0.07996 0.08568 0.08962 0.09898 0.10510 0.12312 0.12668 0.13054 0.15376 0.15675 0.15983 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16015 0.16028 0.16075 0.16121 0.16908 0.17480 0.20066 0.21854 0.22097 0.22858 0.23178 0.23320 0.23729 0.24803 0.24950 0.25008 0.26580 0.27779 0.28102 0.28453 0.28805 0.30380 0.30655 0.31221 0.31434 0.33668 0.33768 0.34021 0.34113 0.34165 0.34244 0.34274 0.34287 0.34326 0.34346 0.34388 0.34550 0.34742 0.35146 0.35166 0.35209 0.35411 0.35708 0.42303 0.42762 0.43207 0.44221 0.44880 0.45738 0.45749 0.45881 0.46260 0.46658 0.47368 0.48458 0.87546 0.90214 RFO step: Lambda=-1.48380027D-07. 1 2 0.00082804 0.00000053 0.00000036 0.00000026 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 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 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 D106 D107 D108 2.37889 2.38227 2.67899 2.66208 1.94364 2.63874 1.91892 1.91898 3.00139 2.97467 2.91492 2.92547 2.92450 2.93222 2.09975 2.86941 2.08506 2.09462 2.91913 2.09112 2.08951 2.92026 2.08858 2.09578 2.68427 2.67746 2.08547 2.08406 2.08935 2.09075 2.08895 2.08840 2.65502 2.07258 2.66332 2.06973 2.69318 2.07311 2.68845 2.07326 2.25377 2.00753 2.02165 2.10963 2.10830 2.06382 1.93242 1.89696 1.90471 1.97317 1.84462 1.91063 1.96260 1.97307 1.84473 1.92866 1.88011 1.86777 2.00354 1.93681 1.93202 1.85867 1.87786 1.84664 2.01989 1.90109 1.88345 1.89334 1.91117 1.84729 1.98013 1.89778 1.91402 1.89979 1.90424 1.86428 2.09003 2.15013 2.03999 2.06333 2.18046 2.03768 2.09679 2.16604 2.02035 1.95114 1.94972 1.91860 1.86807 1.88296 1.89078 1.93615 1.96066 1.93034 1.88261 1.87828 1.87251 2.13105 2.08955 2.06238 2.12809 2.10028 2.05481 2.10354 2.09136 2.08822 2.10548 2.08891 2.08878 2.11024 2.11475 2.05820 -3.08142 0.11991 0.03570 -3.04615 -3.13395 0.00531 0.03228 -3.11165 -3.11524 0.02638 -0.03219 3.10943 -1.10794 1.09102 3.12846 2.99803 -1.08620 0.95124 0.91538 3.11434 -1.13141 3.03054 0.89262 -1.10515 -1.11936 3.02590 1.02813 0.97022 -1.16771 3.11771 -1.27532 1.77994 2.85488 -0.37305 0.80363 -2.42430 2.63895 -0.56685 -1.56547 1.51191 0.56480 -2.64100 -0.83473 -2.94303 1.29519 -3.05752 1.11737 -0.92760 1.19091 -0.91739 -2.96236 2.91135 0.79483 -1.23781 -1.15483 3.01183 0.97919 0.88757 -1.22895 3.02159 -2.78210 0.36193 -0.63140 2.51263 1.34206 -1.79709 -1.12766 0.96527 3.06485 1.01436 3.10729 -1.07632 3.02269 -1.16756 0.93202 -0.98907 1.11958 -3.07192 1.12633 -3.04822 -0.95653 -3.12850 -1.01986 1.07183 3.06253 -0.10121 0.00193 3.12137 -3.06072 0.08098 -0.00316 3.13854 0.00153 3.13115 -3.11824 0.01138 0.00094 -3.13677 -3.14076 0.00472 3.13786 -0.00375 0.00822 -3.13339 -3.13906 0.00255 -0.00135 3.14026 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00009 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00010 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 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-0.00010 0.00003 0.00010 0.00003 -0.00010 -0.00001 0.00000 -0.00013 -0.00004 -0.00001 -0.00014 -0.00006 -0.00096 0.00000 -0.00099 -0.00003 -0.00103 -0.00007 0.00129 0.00132 0.00126 0.00116 0.00119 0.00113 0.00112 0.00115 0.00109 -0.00052 -0.00043 -0.00046 -0.00029 -0.00020 -0.00022 -0.00050 -0.00041 -0.00043 -0.00063 -0.00043 -0.00009 0.00011 0.00043 0.00041 -0.00008 -0.00010 0.00014 0.00043 -0.00006 0.00023 0.00020 -0.00007 0.00023 -0.00004 0.00008 -0.00002 -0.00021 -0.00031 -0.00024 -0.00015 0.00003 0.00012 -0.00002 -0.00001 0.00002 -0.00010 -0.00003 0.00004 -0.00001 0.00000 0.00023 0.00010 0.00002 0.00018 -0.00010 0.00005 0.00001 -0.00008 -0.00005 -0.00004 0.00006 0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00011 0.00011 -0.00006 -0.00004 -0.00007 -0.00003 -0.00006 -0.00004 0.00009 -0.00005 -0.00007 0.00000 -0.00008 -0.00001 0.00007 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00021 0.00005 0.00001 -0.00011 -0.00041 0.00024 -0.00001 0.00031 -0.00009 -0.00024 0.00009 -0.00007 0.00000 0.00006 -0.00008 -0.00016 0.00019 -0.00001 -0.00008 -0.00002 0.00018 -0.00005 0.00003 -0.00006 0.00017 0.00007 -0.00002 -0.00009 -0.00008 -0.00005 0.00052 -0.00055 -0.00001 -0.00020 0.00009 0.00012 0.00003 -0.00003 -0.00001 -0.00008 0.00006 -0.00001 0.00002 0.00008 -0.00007 -0.00003 0.00011 -0.00004 0.00000 0.00000 -0.00004 -0.00005 0.00007 -0.00002 0.00004 -0.00020 0.00016 0.00009 -0.00006 -0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00000 -0.00005 -0.00096 -0.00114 0.00022 0.00005 0.00205 0.00053 0.00086 -0.00066 0.00013 0.00017 -0.00005 -0.00001 0.00005 -0.00002 0.00000 0.00001 -0.00006 -0.00004 -0.00032 -0.00039 -0.00037 -0.00041 -0.00028 -0.00029 -0.00026 -0.00013 -0.00014 -0.00030 -0.00016 -0.00017 -0.00043 -0.00097 -0.00067 -0.00121 -0.00025 -0.00079 0.00076 0.00095 0.00079 0.00098 0.00055 0.00073 -0.00032 -0.00016 -0.00013 -0.00054 -0.00037 -0.00035 -0.00038 -0.00021 -0.00019 0.00032 0.00028 0.00031 0.00036 0.00032 0.00035 0.00030 0.00026 0.00029 -0.00133 0.00025 -0.00137 0.00021 -0.00137 0.00021 0.00116 0.00117 0.00111 0.00103 0.00104 0.00099 0.00096 0.00097 0.00091 -0.00050 -0.00044 -0.00045 -0.00036 -0.00030 -0.00031 -0.00052 -0.00046 -0.00047 -0.00056 -0.00047 -0.00003 0.00007 0.00040 0.00037 -0.00010 -0.00013 0.00011 0.00030 0.00001 0.00020 0.00016 -0.00006 0.00019 -0.00003 -0.00001 -0.00005 -0.00021 -0.00025 -0.00011 -0.00008 0.00011 0.00014 2.37887 2.38226 2.67901 2.66198 1.94360 2.63878 1.91891 1.91898 3.00162 2.97477 2.91494 2.92565 2.92440 2.93226 2.09976 2.86934 2.08501 2.09458 2.91919 2.09114 2.08952 2.92027 2.08853 2.09574 2.68416 2.67757 2.08540 2.08402 2.08928 2.09072 2.08890 2.08836 2.65511 2.07252 2.66325 2.06972 2.69310 2.07310 2.68852 2.07325 2.25379 2.00751 2.02167 2.10966 2.10827 2.06381 1.93263 1.89702 1.90472 1.97306 1.84421 1.91087 1.96259 1.97338 1.84464 1.92842 1.88020 1.86770 2.00354 1.93687 1.93194 1.85852 1.87805 1.84662 2.01981 1.90107 1.88363 1.89330 1.91120 1.84723 1.98030 1.89786 1.91399 1.89970 1.90416 1.86423 2.09055 2.14958 2.03997 2.06314 2.18055 2.03780 2.09682 2.16602 2.02034 1.95106 1.94978 1.91860 1.86809 1.88304 1.89071 1.93612 1.96077 1.93030 1.88261 1.87828 1.87246 2.13100 2.08962 2.06236 2.12814 2.10008 2.05496 2.10363 2.09131 2.08819 2.10546 2.08895 2.08877 2.11029 2.11474 2.05815 -3.08238 0.11877 0.03593 -3.04611 -3.13191 0.00584 0.03313 -3.11231 -3.11511 0.02655 -0.03224 3.10942 -1.10789 1.09100 3.12846 2.99804 -1.08626 0.95120 0.91506 3.11395 -1.13177 3.03013 0.89235 -1.10544 -1.11963 3.02577 1.02799 0.96992 -1.16786 3.11754 -1.27575 1.77897 2.85421 -0.37426 0.80338 -2.42509 2.63971 -0.56591 -1.56468 1.51289 0.56535 -2.64027 -0.83505 -2.94318 1.29506 -3.05805 1.11700 -0.92794 1.19053 -0.91760 -2.96254 2.91168 0.79511 -1.23750 -1.15447 3.01215 0.97954 0.88787 -1.22869 3.02189 -2.78343 0.36218 -0.63277 2.51284 1.34069 -1.79688 -1.12651 0.96644 3.06596 1.01539 3.10834 -1.07533 3.02365 -1.16659 0.93293 -0.98956 1.11914 -3.07237 1.12597 -3.04851 -0.95683 -3.12902 -1.02032 1.07136 3.06197 -0.10168 0.00190 3.12144 -3.06032 0.08135 -0.00326 3.13841 0.00163 3.13145 -3.11823 0.01158 0.00110 -3.13683 -3.14057 0.00468 3.13785 -0.00380 0.00801 -3.13364 -3.13918 0.00247 -0.00124 3.14041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.003447 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.090005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 11 12 11 12 27 19 38 39 6 8 10 11 7 9 20 12 21 22 13 23 24 14 25 26 15 16 28 29 30 31 32 33 17 34 18 35 19 36 19 37 1.2589 1.2606 1.4177 1.4087 1.0285 1.3964 1.0154 1.0155 1.5883 1.5741 1.5425 1.5481 1.5476 1.5517 1.1111 1.5184 1.1034 1.1084 1.5447 1.1066 1.1057 1.5453 1.1052 1.109 1.4205 1.4169 1.1036 1.1028 1.1056 1.1064 1.1054 1.1051 1.405 1.0968 1.4094 1.0953 1.4252 1.097 1.4227 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 19 19 38 6 6 6 8 8 10 5 5 5 7 7 9 6 6 6 12 12 21 5 5 5 13 13 23 6 6 6 14 14 25 5 5 15 1 1 3 2 2 3 8 8 8 28 28 29 9 9 9 31 31 32 10 10 17 10 10 18 15 15 19 16 16 19 4 4 17 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 27 38 39 39 8 10 11 10 11 11 7 9 20 9 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 16 16 3 5 5 3 7 7 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 129.1314 115.023 115.8323 120.873 120.7965 118.2484 110.7193 108.688 109.132 113.0545 105.689 109.4709 112.4486 113.0484 105.6952 110.5041 107.7225 107.0155 114.7944 110.971 110.6965 106.4942 107.5934 105.8046 115.731 108.9243 107.9138 108.4806 109.5022 105.8419 113.4533 108.735 109.6651 108.8501 109.1051 106.8156 119.75 123.1934 116.8827 118.2202 124.931 116.7507 120.1372 124.1051 115.7576 111.792 111.7106 109.9279 107.0326 107.8859 108.3335 110.933 112.3376 110.6003 107.8654 107.6177 107.2868 122.1003 119.7224 118.1655 121.9308 120.3374 117.7318 120.5242 119.8264 119.6459 120.6352 119.686 119.6784 120.9078 121.166 117.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 12 12 27 27 11 11 27 27 38 38 39 39 8 8 8 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 8 8 11 11 6 6 8 8 10 10 5 5 5 9 9 9 20 20 20 5 5 5 7 7 7 20 20 20 6 6 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 16 16 5 5 15 15 10 10 34 34 10 10 35 35 15 15 36 36 16 16 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 12 12 12 12 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 1 5 1 5 2 7 2 7 17 18 17 18 7 9 20 7 9 20 7 9 20 13 23 24 13 23 24 13 23 24 15 16 15 16 15 16 1 3 1 3 1 3 12 21 22 12 21 22 12 21 22 14 25 26 14 25 26 14 25 26 2 3 2 3 2 3 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 4 18 4 18 4 17 4 -176.5521 6.8706 2.0457 -174.5317 -179.5624 0.304 1.8493 -178.2843 -178.49 1.5114 -1.8442 178.1571 -63.4803 62.5109 179.2474 171.7742 -62.2346 54.502 52.4473 178.4385 -64.825 173.6374 51.1434 -63.3202 -64.1346 173.3713 58.9077 55.5894 -66.9047 178.6317 -73.0702 101.983 163.5726 -21.3742 46.0445 -138.9023 151.2006 -32.4783 -89.6949 86.6262 32.3605 -151.3184 -47.8265 -168.6229 74.209 -175.1828 64.0208 -53.1473 68.234 -52.5625 -169.7306 166.8082 45.5405 -70.9214 -66.1669 172.5653 56.1034 50.8541 -70.4136 173.1245 -159.4025 20.7371 -36.1766 143.9629 76.8947 -102.9658 -64.6104 55.3059 175.6027 58.1184 178.0347 -61.6685 173.1876 -66.8961 53.4008 -56.6693 64.147 -176.008 64.5338 -174.6499 -54.8049 -179.2498 -58.4336 61.4114 175.4701 -5.7991 0.1106 178.8413 -175.3662 4.6401 -0.181 179.8252 0.0876 179.4017 -178.6621 0.6519 0.0539 -179.7237 -179.9522 0.2702 179.7863 -0.215 0.471 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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 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 0 240.17269999999985 AuxInfo=1/0/N:14,13,9,8,15,16,17,18,7,6,10,19,12,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:39O1O1NNCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s1s3s5;s2s3s7;s8;s9;s10;s10;s15;s16;s4s17s18;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586304 0.000000 2.289145 2.300251 0.000000 6.158015 9.535943 7.632672 0.000000 2.434287 4.206374 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1.17431 0.81396 0.75054 0.52733 0.92885 0.81420 0.90536 0.02904 0.23717 0.21158 1.17426 0.81407 0.74240 0.54579 0.92391 0.83712 0.90008 0.15299 0.22847 0.16330 1.17425 0.81407 0.74060 0.55191 0.93100 0.84235 0.89032 0.20558 0.23442 0.11301 1.17441 0.81404 0.76991 0.29524 0.83004 0.82934 0.91761 -0.07699 0.06381 -0.15460 0.51937 0.23835 0.51275 0.21577 0.51301 0.22478 0.52130 0.24765 0.52067 0.25419 0.52012 0.22711 0.52030 0.27305 0.48951 0.16997 0.51470 0.24615 0.51333 0.22610 0.51607 0.27694 0.51518 0.26593 0.51808 0.25743 0.51517 0.26084 0.52167 0.24041 0.52389 0.23523 0.51998 0.25642 0.52049 0.25615 0.49831 0.20124 0.49805 0.20039 -3.8454 -2.7825 0.8577 4.8234 -111.0769 -118.3019 -107.1795 2.0542 9.2018 -4.6783 1.1092 -6.1158 5.0066 2.0542 9.2018 -4.6783 -251.1618 3.2569 -19.7308 19.1727 -6.6471 6.4549 -18.3187 12.1397 -5.5381 12.2084 -4028.8361 -1647.7480 -890.8399 74.0180 273.6475 67.2230 -24.5446 21.4090 -35.1639 -957.5368 -819.6780 -407.6617 -63.5173 -26.6143 -0.9571 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 0 240.17269999999985 AuxInfo=1/0/N:14,13,9,8,15,16,17,18,7,6,10,19,12,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:39O1O1NNCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s1s3s5;s2s3s7;s8;s9;s10;s10;s15;s16;s4s17s18;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606032 0.000000 2.298313 2.314509 0.000000 6.335429 9.708405 7.801274 0.000000 2.492599 4.278185 2.526268 5.819503 0.000000 3.716447 3.751052 2.824127 6.431513 1.588267 0.000000 4.228464 2.457942 2.479756 7.958066 2.606676 1.547578 0.000000 3.256664 4.737607 3.239643 6.644411 1.574127 2.601829 3.133580 0.000000 5.040084 4.989286 4.335880 6.348065 2.619151 1.551662 2.546545 3.137334 0.000000 2.896533 5.663773 3.773563 4.280120 1.542511 2.543994 3.932569 2.599796 3.076681 0.000000 1.258855 3.663024 1.417661 6.523290 1.548091 2.555559 2.975345 2.488455 3.957234 2.523463 0.000000 3.642204 1.260646 1.408714 8.510054 3.021040 2.582932 1.518428 3.594811 3.930171 4.414640 2.552440 0.000000 3.179883 5.678435 3.905027 6.793776 2.641106 4.016188 4.518616 1.544739 4.612138 3.216122 2.984517 4.624123 0.000000 6.255685 5.382310 5.255195 7.125257 3.994501 2.589285 3.128535 4.629487 1.545335 4.379967 5.137071 4.557870 6.133175 0.000000 3.051351 6.020382 4.118450 3.735892 2.563497 3.209498 4.570798 3.904708 3.885335 1.420456 2.964583 4.856234 4.423001 4.868203 0.000000 4.021117 6.865939 5.036267 3.741058 2.603802 3.521730 4.929179 2.986186 3.489803 1.416850 3.765246 5.605361 3.352194 4.822707 2.417683 0.000000 4.217858 7.394708 5.505422 2.454657 3.871345 4.451907 5.887489 5.062756 4.827026 2.472389 4.327476 6.245033 5.426351 5.668645 1.404977 2.808681 0.000000 4.972368 8.107442 6.230697 2.455599 3.900659 4.686814 6.175613 4.389282 4.514464 2.471041 4.917830 6.852144 4.588985 5.631874 2.805436 1.409367 2.440126 0.000000 5.076183 8.363359 6.452275 1.396363 4.423462 5.093917 6.609249 5.284003 5.118376 2.883762 5.170028 7.150361 5.517989 6.034740 2.457446 2.460433 1.425168 1.422665 0.000000 3.783969 3.949338 3.017828 6.118030 2.170723 1.111139 2.162529 3.527520 2.156696 2.672683 2.773858 2.881286 4.798274 2.728780 2.806440 3.816913 3.982602 4.757874 4.849588 0.000000 5.151822 2.621121 3.297321 8.487170 3.560714 2.198784 1.103364 4.180154 2.835836 4.719737 3.924604 2.115272 5.605569 2.826310 5.187466 5.704994 6.425444 6.857121 7.194685 2.461210 0.000000 4.738341 2.874201 3.067082 8.484731 2.980371 2.199111 1.108425 2.921767 2.746662 4.383950 3.507702 2.133466 4.300968 3.432377 5.272041 5.158108 6.572381 6.483925 7.123093 3.089073 1.764144 0.000000 3.686353 4.051640 3.007306 7.691903 2.198233 2.752461 2.690358 1.106572 3.372473 3.535302 2.761031 3.062840 2.166656 4.699311 4.736580 4.052713 5.988566 5.461608 6.317456 3.767626 3.732974 2.202785 0.000000 4.226032 5.486697 4.204222 6.480748 2.184315 2.835759 3.535229 1.105724 2.775461 2.814403 3.450480 4.349265 2.179286 4.273705 4.214716 2.751494 5.203558 4.100033 5.181374 3.812315 4.447042 3.188962 1.764980 0.000000 5.091952 5.878986 4.877431 5.352671 2.735291 2.175049 3.493107 3.314443 1.105231 2.605984 4.194285 4.737396 4.599312 2.171003 3.394286 2.700631 4.097251 3.540463 4.180687 2.541608 3.860534 3.732824 3.862501 2.808316 0.000000 5.420008 5.167005 4.644081 7.002024 2.952031 2.189939 2.754847 2.878133 1.109039 3.613476 4.319731 4.164415 4.345790 2.177134 4.671810 3.796903 5.633648 4.928418 5.766190 3.079856 3.150350 2.489267 2.946270 2.291166 1.777836 0.000000 2.454648 2.495457 1.028528 8.409868 3.441619 3.836870 3.404718 4.070192 5.359726 4.561304 2.073918 2.074857 4.462398 6.234395 4.748791 5.835808 6.080387 6.972552 7.101175 3.918123 4.114305 3.949257 3.806663 5.099047 5.879340 5.664771 0.000000 2.654931 5.330802 3.474934 7.313081 2.961917 4.362405 4.656272 2.206772 5.250019 3.680894 2.702362 4.394225 1.103581 6.715174 4.664646 4.109397 5.742889 5.299298 6.036179 5.037970 5.758254 4.531769 2.515831 3.107474 5.342520 5.078884 3.804980 0.000000 3.245535 6.472694 4.497574 5.922209 2.890617 4.385065 5.182701 2.205186 4.882842 2.895251 3.319958 5.346902 1.102836 6.421780 4.017094 2.753011 4.798695 3.794243 4.726785 5.019143 6.239290 5.104332 3.099455 2.586308 4.619508 4.752757 5.038321 1.774017 0.000000 4.235906 6.285257 4.760078 7.558246 3.580005 4.785803 5.139734 2.184696 5.174114 4.176509 4.006126 5.320490 1.105637 6.675043 5.453601 4.074840 6.396700 5.261026 6.336739 5.678328 6.203026 4.699535 2.511977 2.474332 5.194415 4.686728 5.292277 1.786001 1.790464 0.000000 6.251878 5.545748 5.348561 6.790736 4.233267 2.832295 3.508719 5.179290 2.198595 4.414158 5.218207 4.746847 6.628676 1.106378 4.569111 4.996054 5.259559 5.639977 5.777733 2.512927 3.107637 4.092212 5.343212 4.953691 2.551832 3.104557 6.267400 7.128161 6.818631 7.300990 0.000000 6.595381 4.882812 5.226569 8.164158 4.431813 2.911086 2.862888 4.948709 2.215518 5.114323 5.395050 4.270721 6.491995 1.105426 5.633369 5.679455 6.564187 6.607145 7.028084 3.133739 2.267168 3.064643 4.766979 4.694523 3.108597 2.538413 6.160018 6.983078 6.941411 6.975153 1.787860 0.000000 7.151052 6.422314 6.283623 7.282111 4.792222 3.541987 4.132481 5.252403 2.193432 4.999091 6.067890 5.604009 6.713553 1.105133 5.540057 5.161709 6.162442 5.823825 6.311042 3.735982 3.844658 4.261320 5.379749 4.688453 2.483302 2.531361 7.280245 7.415058 6.937477 7.151452 1.784803 1.780258 0.000000 2.754270 5.411093 3.584786 4.604446 2.759273 3.198684 4.325692 4.259886 4.191552 2.182976 2.673710 4.355359 4.836348 5.015459 1.096761 3.420010 2.152101 3.901821 3.437944 2.560379 4.862944 5.180435 4.906482 4.757886 3.951319 5.044822 4.094913 4.865640 4.601025 5.916113 4.598567 5.632211 5.835295 0.000000 4.479703 6.998708 5.299509 4.603519 2.837067 3.743537 4.986636 2.620466 3.503208 2.185098 4.117211 5.757812 2.929728 4.924077 3.423190 1.095252 3.903473 2.149996 3.435440 4.308962 5.811887 4.975091 3.658413 2.091501 2.818571 3.478254 6.133600 3.888200 2.435393 3.400537 5.324599 5.705692 5.159055 4.345605 0.000000 4.751219 7.856493 6.030684 2.696195 4.733076 5.190006 6.549111 6.030193 5.648902 3.458822 4.966475 6.789199 6.383158 6.315257 2.170411 3.905624 1.097042 3.438659 2.186621 4.537557 6.991751 7.338559 6.901717 6.239614 4.978826 6.539573 6.496555 6.589317 5.768195 7.389297 5.744946 7.181777 6.835104 2.468381 5.000483 0.000000 5.912956 9.022616 7.179746 2.699364 4.774808 5.544000 7.003937 4.999967 5.163141 3.456553 5.865595 7.762411 5.078939 6.251323 3.902477 2.172909 3.439363 1.097120 2.184785 5.713816 7.685323 7.194141 6.070946 4.538907 4.143031 5.425237 7.936213 5.890776 4.230039 5.567340 6.351393 7.246945 6.277516 4.998892 2.462428 4.353556 0.000000 7.046929 10.444682 8.534061 1.015449 6.408030 7.052089 8.588580 7.049269 6.812653 4.880521 7.220996 9.220574 7.121465 7.611738 4.558989 4.076660 3.377173 2.676252 2.106218 6.848190 9.140465 9.020491 8.122228 6.766058 5.760560 7.358641 9.175156 7.730184 6.198239 7.773026 7.369670 8.676163 7.648463 5.500174 4.761885 3.708329 2.488436 0.000000 6.681350 10.056446 8.166075 1.015479 6.391874 6.940186 8.440235 7.361077 6.962784 4.877701 6.941570 8.903928 7.525863 7.630977 4.067698 4.561734 2.671626 3.376590 2.105471 6.483172 8.911619 9.063441 8.379729 7.284876 6.017537 7.710185 8.705706 7.948349 6.672507 8.354903 7.166072 8.652314 7.836156 4.759666 5.497973 2.480880 3.711164 1.743108 0.000000 0.5905292 0.2510374 0.2245441 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= 225 225 225 225 225 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 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= 11935 NPrTT= 60490 LenC2= 10914 LenP2D= 35674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.71D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.973253379495 -841.878911489520 0.094341889974 -842.312041645624 -0.433130156103 -842.368752506465 -0.056710860841 -842.430467021770 -0.061714515306 -842.462134515671 -0.031667493900 -842.464308637744 -0.002174122073 -842.464439478826 -0.000130841082 -842.464455551431 -0.000016072604 -842.464415303681 0.000040247750 -842.464411588591 0.000003715090 -842.464415971896 -0.000004383305 -842.464416028167 -0.000000056271 -842.464416059562 -0.000000031395 -842.464416061764 -0.000000002202 -842.464416061847 -0.000000000083 -842.464416061904 -0.000000000057 -842.464416061902 0.000000000002 -842.464416062 18 8.394208022888e+02 -4.969155180899e+03 1.784334157175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51291583e+00 -1.09471964e+00 3.37433855e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009441575 0.035924939 -0.007214997 0.038567754 0.012522102 -0.019185995 0.005179319 0.011466253 -0.007615537 0.011138087 0.000484665 0.002355551 0.001904084 -0.006804160 -0.010915496 0.000071017 -0.001999222 0.009782909 -0.002814034 0.002203607 -0.009908379 -0.003186927 0.002617020 -0.001005644 -0.005339232 0.002962443 -0.005729565 0.042823929 0.005918136 0.014774864 -0.002948487 -0.032270534 0.009752348 -0.018243934 -0.018852682 0.020750663 -0.000289241 0.011471226 0.022145004 0.003160069 -0.014896895 0.001792429 -0.012690352 -0.002713434 -0.015128153 -0.014666243 -0.005648637 0.002808021 0.007837314 0.006375422 -0.013345714 0.001435467 -0.008611701 0.014408859 -0.038375286 -0.001281410 -0.007243943 -0.003465600 -0.000457360 -0.005620265 0.002855300 -0.003445509 0.000109350 0.001606783 -0.001078940 0.007374915 0.007340538 -0.002355280 -0.001355290 -0.003169316 -0.007773434 -0.000949617 -0.008329625 0.003880239 0.001074561 0.001020597 0.002066659 0.007831168 0.003670959 0.009755153 -0.003491957 -0.000120704 0.004939053 -0.004157841 -0.004362345 -0.000752605 -0.004966159 -0.000305825 0.000372535 0.008339945 0.000353972 0.000574257 -0.007180326 0.007215247 -0.001040338 -0.000729134 -0.002038497 -0.006938519 0.000297074 0.004820203 0.004361344 -0.000191582 0.004986501 -0.000284796 0.005683549 -0.003853881 0.002191254 -0.005010894 -0.005452916 -0.002768582 0.003064224 -0.003700094 -0.000865842 0.000583447 -0.003193028 0.000753573 -0.001982392 0.042823929 0.010650483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.484225479900 -842.484251621994 -0.000026142094 -842.484251561052 0.000000060942 -842.484251678159 -0.000000117107 -842.484251714315 -0.000000036156 -842.484251717082 -0.000000002767 -842.484251717359 -0.000000000276 -842.484251717370 -0.000000000011 -842.484251717373 -0.000000000003 -842.484251717 9 8.382536234646e+02 -4.919205693553e+03 1.760043264753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 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 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 -18.754707 -18.754521 -14.049595 -14.008650 -10.021333 -10.018251 -9.949946 -9.938143 -9.921763 -9.916613 -9.908484 -9.903770 -9.901348 -9.899766 -9.898477 -9.897954 -9.897733 -9.889088 -9.880507 -0.976954 -0.959609 -0.855240 -0.840479 -0.780688 -0.750489 -0.714561 -0.680809 -0.674525 -0.666576 -0.639528 -0.596012 -0.585486 -0.564640 -0.549445 -0.542897 -0.528626 -0.495575 -0.477850 -0.473408 -0.454302 -0.439135 -0.422806 -0.413319 -0.407524 -0.398473 -0.388596 -0.380888 -0.378600 -0.372358 -0.364961 -0.362323 -0.359060 -0.355228 -0.343579 -0.335953 -0.327970 -0.325066 -0.316372 -0.310826 -0.303830 -0.298505 -0.294952 -0.285293 -0.279246 -0.262497 -0.246441 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2.556424 2.492979 2.561589 2.738266 2.796610 2.592957 2.659914 2.758498 3.046619 3.036823 2.808581 2.922098 2.873053 2.859614 2.871175 2.913098 2.950373 2.944555 2.915823 2.874150 3.046146 2.861818 2.753937 2.744451 2.686246 2.726626 2.698715 2.860828 2.680318 2.704200 2.608456 2.675244 2.737231 2.677146 2.687289 2.723879 2.941480 3.295425 3.079675 2.944297 2.949445 3.387349 3.083883 3.397551 3.097787 5.126336 5.250821 57.410096 57.406872 57.401866 57.409002 57.408207 57.408814 57.406535 57.396982 57.387220 57.391205 57.387930 57.393893 57.399983 57.400785 57.383952 80.074821 80.070891 105.843847 105.840356 8.382536234646D+02 PT3794.300S 2017-07-17T06:11:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H H H H H H H H H H H H H H H H H H H -0.191433 -0.198656 -0.322166 -0.710402 0.123602 -0.091918 -0.593396 -0.515453 -0.424217 0.479501 0.089473 0.083548 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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 -18.75471 -18.75452 -14.04960 -14.00865 -10.02133 -10.01825 -9.94995 -9.93814 -9.92176 -9.91661 -9.90848 -9.90377 -9.90135 -9.89977 -9.89848 -9.89795 -9.89773 -9.88909 -9.88051 -0.97695 -0.95961 -0.85524 -0.84048 -0.78069 -0.75049 -0.71456 -0.68081 -0.67453 -0.66658 -0.63953 -0.59601 -0.58549 -0.56464 -0.54945 -0.54290 -0.52863 -0.49557 -0.47785 -0.47341 -0.45430 -0.43914 -0.42281 -0.41332 -0.40752 -0.39847 -0.38860 -0.38089 -0.37860 -0.37236 -0.36496 -0.36232 -0.35906 -0.35523 -0.34358 -0.33595 -0.32797 -0.32507 -0.31637 -0.31083 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-0.01207 0.01084 -0.00231 -0.02123 -0.00006 0.00070 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13253 0.85912 0.97504 0.86675 1.23607 1.09539 1.04187 0.38085 0.25087 0.36564 1.13254 0.85915 0.97621 0.85779 1.04723 1.31162 1.01304 0.23497 0.43684 0.35421 1.15925 0.83095 0.83622 0.72673 0.99068 1.00194 1.11287 0.07477 0.18239 0.44026 1.15902 0.83143 0.80970 0.75556 0.95637 1.20629 0.99434 0.20588 0.54037 0.23880 1.17436 0.81375 0.71603 0.64661 0.87487 0.84348 0.86469 -0.00447 -0.03127 0.00103 1.17436 0.81400 0.71952 0.61104 0.84096 0.85793 0.90268 -0.00014 0.00746 0.13797 1.17422 0.81412 0.72416 0.65609 0.89075 0.87773 0.93035 0.09801 0.16469 0.23957 1.17428 0.81412 0.71995 0.67131 0.91834 0.90064 0.83712 0.20707 0.13953 0.10146 1.17428 0.81420 0.72137 0.64412 0.92832 0.84442 0.88914 0.19321 0.05451 0.14216 1.17432 0.81392 0.74257 0.43449 0.87525 0.82344 0.90391 -0.16573 0.17898 -0.27832 1.17461 0.81384 0.79085 0.30714 0.82078 0.89972 0.73502 0.06423 0.11715 0.17490 1.17460 0.81403 0.79680 0.25852 0.84511 0.88609 0.72967 0.04240 0.18011 0.15837 1.17422 0.81433 0.72094 0.71548 0.92808 0.88099 0.90459 0.22984 0.15402 0.18983 1.17425 0.81434 0.72266 0.70213 0.91511 0.88654 0.90228 0.22552 0.17407 0.20498 1.17438 0.81398 0.75165 0.55232 0.92337 0.77587 0.91545 0.11214 0.21119 0.13660 1.17437 0.81398 0.74958 0.56045 0.91518 0.77721 0.92612 0.04631 0.25043 0.20343 1.17431 0.81411 0.74171 0.56139 0.90924 0.81941 0.90790 0.13591 0.25635 0.13882 1.17430 0.81412 0.74046 0.55664 0.91943 0.82581 0.89272 0.20608 0.26510 0.07193 1.17444 0.81410 0.76842 0.32075 0.83049 0.79155 0.93379 -0.07388 0.14017 -0.20847 0.51520 0.25442 0.50808 0.22978 0.50669 0.24541 0.51723 0.25867 0.51618 0.26310 0.51343 0.23860 0.51482 0.28852 0.48302 0.17177 0.51056 0.24988 0.51037 0.23972 0.51073 0.28253 0.51012 0.27395 0.51299 0.26827 0.51054 0.26755 0.51743 0.25574 0.51943 0.24828 0.51554 0.26866 0.51584 0.26886 0.49587 0.19978 0.49569 0.19908 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 H H H H H H H H H H H H H H H H H H H H -0.204114 -0.223622 -0.356073 -0.697754 0.100922 -0.065776 -0.569695 -0.483815 -0.405721 0.497171 0.101774 0.114303 -0.712323 -0.721864 -0.366949 -0.417071 -0.459135 -0.466593 0.508638 0.230380 0.262142 0.247899 0.224107 0.220723 0.247971 0.196665 0.345209 0.239562 0.249910 0.206736 0.215924 0.218746 0.221907 0.226827 0.232295 0.215803 0.215302 0.304350 0.305238 0.00000 -1.74133517e+00 -1.31084879e+00 3.31467989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4260 -3.3318 0.8425 5.6036 -109.9424 -120.8136 -105.5866 1.5482 9.1585 -1.6895 2.1718 -8.6994 6.5276 1.5482 9.1585 -1.6895 -285.9527 -1.6461 -24.1115 24.8263 -21.4579 -1.8753 -24.9139 8.3984 -3.4005 7.4544 -4086.7692 -1652.6332 -964.9435 -25.3946 236.2754 -34.7675 -68.4134 -3.5362 -72.9449 -996.9344 -814.7242 -438.1736 -41.7782 -42.4997 -24.6978 0 -842.4842517 6.123E-9 2.075E-5 1.6146842,-6.4677868,4.8531026,1.1510487,6.8091161,-1.2560905 C01 [X(C15H20N2O2)] -1.7413352 -1.3108488 0.331468 @ 0.000009530 0.000002151 -0.000001373 -0.000004348 0.000004406 0.000046677 0.000003089 -0.000011964 -0.000028397 -0.000004951 -0.000009704 0.000015190 -0.000057136 0.000032474 -0.000006837 0.000032552 -0.000028152 -0.000006520 -0.000004267 0.000028365 0.000025729 -0.000004064 0.000000412 0.000007518 0.000007103 -0.000008087 -0.000034131 0.000010279 0.000018250 -0.000073391 0.000045267 0.000023299 0.000050599 -0.000023999 -0.000003969 -0.000090091 0.000005367 0.000020733 0.000007214 -0.000000196 0.000005870 0.000012318 0.000040290 0.000003156 0.000009211 -0.000030684 -0.000032165 0.000043685 -0.000048615 -0.000002954 0.000021083 0.000026552 -0.000001215 0.000028439 0.000012382 0.000005437 -0.000048995 0.000007084 -0.000002383 0.000018319 0.000003702 0.000002288 -0.000004271 -0.000012401 -0.000015460 -0.000008478 -0.000000306 -0.000001297 0.000003730 -0.000016797 0.000009891 0.000001683 0.000009353 -0.000023298 0.000004708 0.000014125 -0.000000577 -0.000007965 -0.000007927 -0.000006058 -0.000000954 -0.000010795 -0.000008528 -0.000003303 0.000011537 -0.000000570 0.000014971 -0.000001353 0.000012136 -0.000009589 0.000003229 -0.000004512 0.000007821 -0.000005875 -0.000000779 0.000001692 0.000005926 0.000001420 -0.000004626 -0.000020330 -0.000003648 0.000003374 0.000026172 0.000010123 0.000000662 -0.000001091 -0.000008383 0.000000214 -0.000005743 0.000002052 0.000000925 -0.000006106 -0.000003018 -0.000000083 -0.000006555 -0.000005742 0.000003241 240.17269999999985 AuxInfo=1/0/N:14,13,9,8,15,16,17,18,7,6,10,19,12,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:39O1O1NNCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s1s3s5;s2s3s7;s8;s9;s10;s10;s15;s16;s4s17s18;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000130656 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:14,13,9,8,15,16,17,18,7,6,10,19,12,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:39O1O1NNCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s1s3s5;s2s3s7;s8;s9;s10;s10;s15;s16;s4s17s18;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31491.inp" -scrdir="/scratch/" chk=000130656-Freq.chk nprocshared=8 mem=21GB #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 000130656 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 1 1 1 1 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 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 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 1 1 1 1 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| 0.000241 0.000063 0.035936 0.008222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.911364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.4245654394 230 536 230 70 70 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 0 240.17269999999985 AuxInfo=1/0/N:14,13,9,8,15,16,17,18,7,6,10,19,12,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:39O1O1NNCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s1s3s5;s2s3s7;s8;s9;s10;s10;s15;s16;s4s17s18;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606032 0.000000 2.298312 2.314510 0.000000 6.335428 9.708405 7.801273 0.000000 2.492598 4.278186 2.526268 5.819503 0.000000 3.716446 3.751052 2.824127 6.431513 1.588266 0.000000 4.228464 2.457943 2.479757 7.958065 2.606675 1.547577 0.000000 3.256664 4.737607 3.239642 6.644411 1.574126 2.601828 3.133581 0.000000 5.040084 4.989286 4.335880 6.348065 2.619151 1.551662 2.546544 3.137334 0.000000 2.896533 5.663773 3.773563 4.280120 1.542511 2.543994 3.932569 2.599796 3.076680 0.000000 1.258854 3.663025 1.417661 6.523289 1.548090 2.555559 2.975345 2.488454 3.957234 2.523463 0.000000 3.642204 1.260646 1.408713 8.510053 3.021039 2.582931 1.518429 3.594811 3.930171 4.414640 2.552440 0.000000 3.179884 5.678436 3.905027 6.793775 2.641107 4.016188 4.518616 1.544739 4.612137 3.216122 2.984517 4.624124 0.000000 6.255685 5.382311 5.255195 7.125256 3.994501 2.589286 3.128535 4.629488 1.545335 4.379967 5.137071 4.557870 6.133175 0.000000 3.051351 6.020383 4.118450 3.735891 2.563497 3.209498 4.570798 3.904708 3.885336 1.420456 2.964583 4.856233 4.423001 4.868204 0.000000 4.021117 6.865940 5.036267 3.741058 2.603803 3.521730 4.929179 2.986186 3.489803 1.416850 3.765246 5.605361 3.352194 4.822707 2.417683 0.000000 4.217859 7.394709 5.505423 2.454657 3.871346 4.451908 5.887489 5.062756 4.827026 2.472390 4.327476 6.245033 5.426352 5.668646 1.404978 2.808681 0.000000 4.972368 8.107442 6.230697 2.455599 3.900660 4.686814 6.175613 4.389283 4.514464 2.471041 4.917830 6.852144 4.588985 5.631874 2.805436 1.409367 2.440126 0.000000 5.076182 8.363359 6.452274 1.396363 4.423462 5.093916 6.609248 5.284002 5.118375 2.883761 5.170028 7.150360 5.517988 6.034740 2.457446 2.460432 1.425168 1.422665 0.000000 3.783968 3.949338 3.017828 6.118030 2.170723 1.111139 2.162528 3.527519 2.156696 2.672684 2.773858 2.881285 4.798274 2.728780 2.806440 3.816913 3.982603 4.757874 4.849588 0.000000 5.151822 2.621120 3.297321 8.487170 3.560714 2.198784 1.103363 4.180154 2.835836 4.719737 3.924604 2.115272 5.605569 2.826310 5.187466 5.704994 6.425445 6.857121 7.194685 2.461210 0.000000 4.738341 2.874201 3.067082 8.484731 2.980372 2.199111 1.108426 2.921767 2.746662 4.383950 3.507702 2.133467 4.300968 3.432377 5.272042 5.158108 6.572381 6.483925 7.123093 3.089073 1.764143 0.000000 3.686354 4.051640 3.007306 7.691903 2.198233 2.752461 2.690359 1.106572 3.372473 3.535302 2.761032 3.062840 2.166656 4.699311 4.736580 4.052713 5.988566 5.461608 6.317456 3.767626 3.732974 2.202785 0.000000 4.226032 5.486697 4.204221 6.480749 2.184315 2.835759 3.535229 1.105724 2.775462 2.814403 3.450479 4.349265 2.179285 4.273706 4.214716 2.751495 5.203559 4.100034 5.181374 3.812315 4.447041 3.188962 1.764979 0.000000 5.091951 5.878986 4.877431 5.352671 2.735291 2.175049 3.493107 3.314443 1.105231 2.605984 4.194284 4.737396 4.599312 2.171003 3.394286 2.700631 4.097251 3.540464 4.180686 2.541608 3.860534 3.732824 3.862500 2.808317 0.000000 5.420008 5.167006 4.644081 7.002023 2.952031 2.189939 2.754847 2.878134 1.109039 3.613475 4.319731 4.164416 4.345790 2.177134 4.671810 3.796902 5.633648 4.928418 5.766189 3.079856 3.150350 2.489267 2.946270 2.291167 1.777835 0.000000 2.454648 2.495458 1.028529 8.409868 3.441619 3.836870 3.404718 4.070191 5.359726 4.561305 2.073919 2.074856 4.462398 6.234396 4.748792 5.835809 6.080388 6.972552 7.101174 3.918123 4.114305 3.949257 3.806664 5.099047 5.879340 5.664772 0.000000 2.654931 5.330802 3.474933 7.313080 2.961917 4.362404 4.656271 2.206771 5.250019 3.680894 2.702362 4.394225 1.103581 6.715174 4.664645 4.109397 5.742889 5.299297 6.036178 5.037969 5.758253 4.531769 2.515831 3.107473 5.342519 5.078884 3.804979 0.000000 3.245535 6.472694 4.497573 5.922209 2.890617 4.385064 5.182701 2.205186 4.882841 2.895251 3.319957 5.346901 1.102836 6.421779 4.017094 2.753011 4.798695 3.794243 4.726785 5.019142 6.239289 5.104332 3.099454 2.586307 4.619508 4.752756 5.038321 1.774017 0.000000 4.235906 6.285257 4.760078 7.558246 3.580005 4.785802 5.139734 2.184696 5.174113 4.176509 4.006126 5.320491 1.105637 6.675043 5.453601 4.074840 6.396701 5.261026 6.336738 5.678327 6.203025 4.699535 2.511977 2.474331 5.194415 4.686728 5.292277 1.786001 1.790464 0.000000 6.251877 5.545748 5.348562 6.790735 4.233267 2.832295 3.508718 5.179290 2.198595 4.414157 5.218207 4.746847 6.628676 1.106378 4.569111 4.996053 5.259559 5.639977 5.777732 2.512928 3.107638 4.092212 5.343212 4.953691 2.551831 3.104556 6.267401 7.128160 6.818631 7.300990 0.000000 6.595381 4.882812 5.226570 8.164158 4.431813 2.911087 2.862888 4.948709 2.215518 5.114324 5.395050 4.270722 6.491995 1.105427 5.633370 5.679455 6.564187 6.607146 7.028084 3.133740 2.267169 3.064644 4.766979 4.694523 3.108597 2.538413 6.160019 6.983078 6.941411 6.975153 1.787860 0.000000 7.151052 6.422314 6.283623 7.282111 4.792223 3.541987 4.132480 5.252404 2.193433 4.999091 6.067890 5.604009 6.713553 1.105132 5.540058 5.161710 6.162443 5.823826 6.311043 3.735982 3.844658 4.261320 5.379749 4.688454 2.483302 2.531361 7.280245 7.415058 6.937476 7.151452 1.784803 1.780257 0.000000 2.754269 5.411093 3.584786 4.604446 2.759273 3.198684 4.325692 4.259885 4.191552 2.182977 2.673710 4.355358 4.836348 5.015459 1.096761 3.420010 2.152102 3.901821 3.437944 2.560379 4.862944 5.180435 4.906482 4.757887 3.951319 5.044822 4.094913 4.865640 4.601024 5.916113 4.598567 5.632212 5.835296 0.000000 4.479703 6.998708 5.299509 4.603519 2.837067 3.743537 4.986636 2.620466 3.503207 2.185097 4.117210 5.757812 2.929728 4.924077 3.423190 1.095252 3.903474 2.149996 3.435439 4.308962 5.811887 4.975091 3.658413 2.091501 2.818571 3.478254 6.133600 3.888200 2.435393 3.400536 5.324598 5.705692 5.159055 4.345605 0.000000 4.751219 7.856493 6.030683 2.696195 4.733076 5.190006 6.549110 6.030192 5.648901 3.458822 4.966475 6.789198 6.383158 6.315257 2.170410 3.905624 1.097041 3.438659 2.186621 4.537557 6.991751 7.338559 6.901717 6.239614 4.978825 6.539572 6.496555 6.589317 5.768194 7.389296 5.744945 7.181777 6.835104 2.468380 5.000483 0.000000 5.912956 9.022616 7.179746 2.699363 4.774809 5.544000 7.003936 4.999967 5.163141 3.456553 5.865594 7.762411 5.078940 6.251323 3.902477 2.172909 3.439363 1.097120 2.184784 5.713816 7.685323 7.194141 6.070947 4.538908 4.143031 5.425237 7.936213 5.890776 4.230040 5.567340 6.351393 7.246946 6.277516 4.998892 2.462428 4.353556 0.000000 7.046929 10.444683 8.534060 1.015449 6.408030 7.052089 8.588580 7.049269 6.812653 4.880520 7.220996 9.220574 7.121465 7.611738 4.558989 4.076660 3.377173 2.676252 2.106218 6.848190 9.140465 9.020492 8.122228 6.766059 5.760560 7.358641 9.175156 7.730184 6.198239 7.773025 7.369670 8.676164 7.648463 5.500174 4.761886 3.708329 2.488435 0.000000 6.681350 10.056447 8.166075 1.015480 6.391875 6.940187 8.440235 7.361077 6.962784 4.877701 6.941569 8.903928 7.525863 7.630978 4.067698 4.561734 2.671626 3.376590 2.105472 6.483172 8.911620 9.063442 8.379730 7.284877 6.017537 7.710185 8.705707 7.948349 6.672507 8.354903 7.166072 8.652314 7.836156 4.759667 5.497973 2.480880 3.711164 1.743108 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:14,13,9,8,15,16,17,18,7,6,10,19,12,11,5,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:39O1O1NNCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s1s3s5;s2s3s7;s8;s9;s10;s10;s15;s16;s4s17s18;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5905292 0.2510374 0.2245441 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= 11935 NPrTT= 60490 LenC2= 10914 LenP2D= 35674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.71D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.014162114551 -841.853627077482 0.160535037069 -842.320142843638 -0.466515766156 -842.392213414434 -0.072070570796 -842.460085685612 -0.067872271178 -842.482813286027 -0.022727600414 -842.484237173539 -0.001423887512 -842.484367570639 -0.000130397100 -842.484374063173 -0.000006492534 -842.484294065532 0.000079997641 -842.484290500448 0.000003565084 -842.484294780122 -0.000004279674 -842.484294792977 -0.000000012856 -842.484294819807 -0.000000026829 -842.484294821603 -0.000000001796 -842.484294821742 -0.000000000139 -842.484294821762 -0.000000000020 -842.484294821800 -0.000000000039 -842.484294822 18 8.382534403228e+02 -4.919205448042e+03 1.760043147458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 2818572288 MDV= 2465528462 LenX= 2465528462 LenY= 2465475121 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= 26565 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= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037387. 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= 26565 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= 1.12D-14 1.00D-09 XBig12= 4.48D+02 9.63D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.44D+02 2.26D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.12D-01 6.08D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.19D-04 1.84D-03. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.31D-08 1.20D-05. 7 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.36D-12 8.53D-08. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.26D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.677 -2.710 144.897 -0.408 3.798 155.394 437.983 -17.501 235.551 2.557 18.897 303.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2738.800S 2017-07-17T06:17:08.000+02:00 -18.75472 -18.75452 -14.04961 -14.00865 -10.02134 -10.01827 -9.94994 -9.93816 -9.92177 -9.91662 -9.90849 -9.90376 -9.90134 -9.89976 -9.89848 -9.89795 -9.89773 -9.88909 -9.88051 -0.97696 -0.95961 -0.85524 -0.84048 -0.78069 -0.75049 -0.71456 -0.68081 -0.67452 -0.66658 -0.63953 -0.59602 -0.58549 -0.56464 -0.54945 -0.54290 -0.52863 -0.49558 -0.47784 -0.47341 -0.45430 -0.43914 -0.42280 -0.41332 -0.40752 -0.39847 -0.38860 -0.38089 -0.37860 -0.37236 -0.36496 -0.36232 -0.35906 -0.35523 -0.34358 -0.33595 -0.32797 -0.32506 -0.31637 -0.31083 -0.30383 -0.29850 -0.29495 -0.28529 -0.27925 -0.26249 -0.24645 -0.22815 -0.22017 -0.20893 -0.17067 -0.07568 -0.03258 -0.01805 -0.01759 0.05536 0.06514 0.07578 0.07911 0.08665 0.09406 0.10066 0.10220 0.10682 0.11428 0.11858 0.12594 0.13340 0.14244 0.14348 0.14828 0.15664 0.15757 0.16211 0.16258 0.16972 0.17479 0.17556 0.18240 0.18735 0.19217 0.19986 0.20831 0.21240 0.22402 0.23250 0.23436 0.24176 0.25100 0.26159 0.27032 0.27437 0.27775 0.28128 0.28797 0.29334 0.30318 0.30801 0.31314 0.31880 0.32477 0.32748 0.33800 0.35030 0.35796 0.36421 0.36804 0.37423 0.37888 0.38937 0.39503 0.41144 0.41978 0.42198 0.42664 0.43328 0.44190 0.44751 0.45301 0.45550 0.46154 0.47098 0.47377 0.48695 0.48948 0.50266 0.51331 0.53042 0.53610 0.54625 0.56129 0.56320 0.57118 0.59889 0.61042 0.62420 0.63579 0.64120 0.65847 0.68291 0.69520 0.71319 0.73370 0.74532 0.75948 0.76824 0.77711 0.80083 0.80898 0.83800 0.84729 0.87079 0.89323 0.89837 0.90583 0.91175 0.92302 0.94109 0.95375 0.96585 0.97364 0.99147 1.00865 1.02270 1.03991 1.05088 1.06088 1.07198 1.08512 1.09835 1.10531 1.12867 1.13234 1.14825 1.16961 1.18141 1.20620 1.20836 1.22061 1.25969 1.27560 1.29708 1.32974 1.35788 1.40599 1.41104 1.45100 1.47519 1.50780 1.52541 1.68629 1.78000 22.32234 22.41858 22.47866 22.54718 22.57017 22.58571 22.59643 22.61903 22.65761 22.67514 22.68004 22.70166 22.72966 22.74096 22.79869 31.47533 31.49298 41.54488 41.58182 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 H H H H H H H H H H H H H H H H H H H H -0.204066 -0.223597 -0.355956 -0.697766 0.100307 -0.065905 -0.569410 -0.483747 -0.405664 0.497595 0.101790 0.114157 -0.712191 -0.721875 -0.367000 -0.417218 -0.459143 -0.466577 0.508611 0.230358 0.262136 0.247908 0.224165 0.220780 0.247986 0.196673 0.345201 0.239519 0.249864 0.206713 0.215919 0.218751 0.221912 0.226805 0.232298 0.215792 0.215280 0.304351 0.305244 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 O O N N C C C C C C C C C C C C C C C -0.204066 -0.223597 -0.010755 -0.088171 0.100307 0.164453 -0.059366 -0.038802 0.038995 0.497595 0.101790 0.114157 -0.016095 -0.065293 -0.140195 -0.184921 -0.243350 -0.251297 0.508611 0.00000 1.80094328e+00 1.12907475e+00 5.85152445e-01 2.42677227e+02 -2.70990188e+00 1.44897069e+02 -4.07594155e-01 3.79789013e+00 1.55393707e+02 -5.7176 0.0007 0.0007 0.0009 3.5504 9.5764 35.9619 46.8488 52.0330 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 35.9041 46.7006 52.0208 80.1977 99.6870 125.6716 140.1586 151.8408 167.8486 181.6343 187.8860 209.6578 229.4979 257.1156 285.4845 312.0590 328.2100 346.0691 359.3808 366.4296 370.5585 385.6838 409.8749 421.9467 444.5976 469.9520 529.0080 540.1967 555.6181 592.2965 637.5337 640.1249 655.1207 699.6700 731.1468 768.8767 780.8005 812.9932 815.5912 818.8231 826.0609 861.3212 896.3845 909.7863 924.8583 930.9467 945.1943 952.6432 994.3771 1002.1055 1019.0235 1028.4120 1046.6302 1082.8615 1091.2826 1101.1180 1126.3035 1139.0364 1146.3779 1188.5984 1199.1093 1213.4259 1240.0077 1258.9918 1295.7618 1297.7056 1300.7445 1312.7069 1318.3054 1321.4526 1333.0705 1337.2131 1346.8860 1375.5484 1377.9828 1391.9676 1400.7527 1434.6379 1447.8559 1472.3688 1473.2348 1479.9595 1482.5668 1489.1864 1491.1261 1520.7330 1579.1876 1617.3631 1633.7565 1636.0472 1646.2781 2959.1536 2977.4802 2979.1363 2989.2907 2991.9431 2996.8671 3039.6743 3041.8988 3068.5705 3073.3812 3077.3336 3082.3726 3098.1941 3112.9646 3116.3593 3136.4602 3148.0212 3474.1615 3567.6222 3707.5841 7.1436 3.5802 3.6465 2.4553 2.5723 2.8963 5.6682 2.4611 3.2672 2.9064 1.7019 3.0197 1.3619 4.3843 2.3756 3.0489 3.3495 1.3035 6.1393 3.7466 1.0866 3.0461 2.7484 3.7929 3.4949 3.2355 2.6478 3.5547 3.7659 3.7464 3.5469 6.7228 4.8801 3.6714 3.4456 1.4459 1.2271 1.2958 1.4738 1.6775 4.3487 2.7376 2.1569 2.5187 2.5407 1.5510 1.6198 1.3745 1.8996 2.6988 1.4472 3.4238 2.3290 2.4685 2.3853 1.8379 2.2210 1.8055 1.6235 1.5271 1.1966 2.7704 2.0594 1.3529 1.2354 1.5206 1.4204 3.2071 2.1777 1.5830 1.3771 1.4883 1.4807 2.5495 2.8007 1.2041 1.2012 3.5440 1.0840 1.0420 1.0598 1.0564 1.0518 1.0572 1.0884 2.8433 6.4953 8.3190 2.0746 5.3326 1.9615 1.0800 1.0361 1.0646 1.0575 1.0476 1.0577 1.0978 1.0998 1.0939 1.0998 1.0986 1.0989 1.0999 1.0868 1.0876 1.0959 1.0946 1.0756 1.0449 1.1040 0.0054 0.0046 0.0058 0.0093 0.0151 0.0270 0.0656 0.0334 0.0542 0.0565 0.0354 0.0782 0.0423 0.1708 0.1141 0.1749 0.2126 0.0920 0.4672 0.2964 0.0879 0.2670 0.2720 0.3979 0.4070 0.4210 0.4366 0.6112 0.6850 0.7744 0.8494 1.6230 1.2340 1.0589 1.0852 0.5036 0.4408 0.5046 0.5776 0.6627 1.7484 1.1966 1.0211 1.2283 1.2804 0.7920 0.8526 0.7349 1.1067 1.5968 0.8854 2.1335 1.5031 1.7054 1.6737 1.3129 1.6600 1.3801 1.2571 1.2712 1.0137 2.4033 1.8657 1.2635 1.2221 1.5088 1.4160 3.2561 2.2298 1.6287 1.4419 1.5680 1.5827 2.8422 3.1333 1.3746 1.3886 4.2977 1.3388 1.3309 1.3552 1.3633 1.3621 1.3813 1.4258 3.8741 9.5436 12.8215 3.2626 8.4097 3.1321 5.5721 5.4121 5.5668 5.5676 5.5253 5.5971 5.9763 5.9960 6.0687 6.1207 6.1296 6.1515 6.2204 6.2050 6.2232 6.3519 6.3909 7.6491 7.8356 8.9412 0.2506 0.0928 0.5328 1.2512 1.1907 1.8485 5.4025 1.9023 1.8423 1.6932 0.2854 1.8035 0.6653 3.5830 0.7359 1.7334 2.4831 271.1628 5.1814 34.1256 13.1968 4.3715 0.1120 4.7617 6.7158 2.5736 23.0536 20.2919 1.6975 5.2984 0.2845 0.3192 5.4533 2.6874 1.8814 23.8243 6.2735 5.8319 119.5596 41.8172 2.0559 5.3789 6.4854 0.5905 3.0954 6.0920 0.6231 0.6838 1.8889 0.2923 1.0098 0.2805 4.3786 7.4979 3.9681 11.8391 19.8278 9.7326 11.7953 4.3556 111.6789 129.0225 87.1716 20.7731 1.1681 72.8883 13.1391 82.9191 58.5762 12.0962 32.5105 2.0052 6.2817 6.1246 10.1197 12.2820 20.2320 0.3937 7.9977 5.5019 3.1325 5.6731 2.6843 18.4506 6.9173 124.6872 5.3270 156.5878 13.9285 472.9550 249.3982 3.3618 34.5736 29.4919 20.0488 15.5843 35.3972 13.9576 12.2843 11.9744 42.8422 47.9651 32.0698 37.0167 15.1802 29.8506 27.7899 9.3766 33.4886 77.8677 20.2097 8 8 7 7 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 1 1 1 1 0.04 0.09 -0.23 -0.14 -0.10 0.39 -0.04 -0.01 0.06 0.06 -0.03 0.16 0.01 0.02 -0.08 0.01 0.01 -0.09 0.01 0.03 0.00 -0.03 -0.01 -0.09 0.06 0.03 -0.16 0.02 0.01 -0.03 0.01 0.03 -0.10 -0.06 -0.04 0.18 -0.06 -0.03 -0.12 -0.03 0.02 -0.14 0.07 0.03 -0.01 -0.02 -0.02 0.02 0.09 0.02 0.05 -0.01 -0.03 0.08 0.05 -0.01 0.10 -0.04 -0.03 -0.11 -0.01 -0.02 -0.08 0.06 0.16 0.01 -0.03 0.00 -0.11 -0.04 -0.03 -0.06 0.07 0.06 -0.26 0.17 0.04 -0.12 -0.08 -0.02 0.11 -0.08 0.00 -0.15 -0.06 -0.05 -0.12 -0.07 -0.06 -0.13 -0.16 0.00 -0.19 -0.03 0.00 -0.01 0.03 0.03 -0.22 0.11 0.05 -0.04 -0.06 -0.03 0.00 0.13 0.03 0.07 -0.04 -0.05 0.11 0.03 -0.06 0.19 0.10 -0.02 0.17 0.08 0.03 0.05 0.02 -0.08 -0.02 0.04 -0.03 0.03 0.01 -0.09 -0.04 0.01 0.04 0.02 -0.01 0.02 -0.01 -0.01 -0.01 -0.04 0.00 0.07 0.03 -0.04 0.03 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