Gaussian 09 GINC-KIMIK2080 CBGUSER 000149338 EM64L-G09RevD.01 30-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 346.18709999999976 0 1 AuxInfo=1/0/N:16,24,25,26,11,12,20,19,15,13,17,21,22,14,23,18,9,8,10,5,6,7,2,3,4,1/E:(2,3)(7,8)(12,13)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:45OOOOO1O1O1NN2NCCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s1s11;s8s9;s8s10;s9s14;s13;;s1s5s17;s17;s17;s2s20;s3s19;s4s21s22;s2;s3;s4;s11;s11;s12;s12;s15;s16;s16;s16;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2683.inp" -scrdir="/scratch/" chk=000149338.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149338 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 16 16 16 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 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 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 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 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 14 15 16 16 16 17 17 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 12 18 21 24 22 25 23 26 18 10 10 11 13 14 13 15 14 12 27 28 29 30 16 15 31 32 33 34 18 19 20 22 35 21 36 23 23 37 38 39 40 41 42 43 44 45 1.4317 1.3683 1.3624 1.4261 1.3623 1.4262 1.3635 1.4258 1.2383 1.2643 1.2645 1.4613 1.3582 1.3574 1.3145 1.3723 1.3989 1.5228 1.0974 1.0914 1.0953 1.0964 1.4772 1.3751 1.0809 1.0944 1.0951 1.0938 1.4542 1.3948 1.3949 1.3949 1.0841 1.3949 1.0875 1.3948 1.3948 1.0934 1.0946 1.0947 1.0951 1.0953 1.0955 1.094 1.0956 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 12 21 22 23 11 11 13 13 6 6 7 8 8 8 12 12 27 1 1 1 11 11 29 8 8 9 8 8 10 9 9 14 13 13 13 32 32 33 18 18 19 1 1 5 17 17 22 17 17 21 2 2 20 3 3 19 4 4 21 2 2 2 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 1 2 3 4 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 24 25 26 13 14 14 15 7 14 14 12 27 28 27 28 28 11 29 30 29 30 30 9 16 16 10 15 15 14 31 31 32 33 34 33 34 34 19 20 20 5 17 17 22 35 35 21 36 36 20 23 23 19 23 23 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.8708 117.0275 117.0288 116.9888 125.5279 125.9778 108.4941 104.7539 120.8664 119.5718 119.5618 112.5255 106.9183 111.6191 108.6019 114.2677 102.0712 109.6834 106.7814 111.3134 110.5516 112.2176 106.1058 111.2736 122.7216 126.0047 124.2701 104.3044 131.4256 111.1739 120.9029 127.9231 111.0272 110.2388 111.5267 107.4777 108.993 107.4251 120.0147 119.9787 120.0065 123.9678 111.5836 124.4485 119.9903 117.6255 122.3749 119.996 120.539 119.4648 119.4191 120.5827 119.9982 119.3866 120.6072 120.0062 120.0236 119.9736 120.0028 108.2691 110.6328 110.497 108.6478 108.6529 110.0778 107.0355 111.6591 111.7 106.7588 106.7549 112.5233 107.915 112.2044 110.0463 108.1462 107.9931 110.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 13 13 6 6 7 7 8 8 8 27 27 27 28 28 28 8 8 8 9 9 9 8 8 10 10 19 19 20 20 18 18 20 20 18 18 19 19 17 17 35 35 17 17 36 36 2 2 20 20 3 3 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 18 18 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 15 15 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 11 29 30 5 17 20 23 37 38 39 19 23 40 41 42 21 22 43 44 45 12 27 28 12 27 28 9 16 9 16 10 15 10 15 8 16 14 31 8 15 8 15 1 29 30 1 29 30 1 29 30 32 33 34 32 33 34 9 31 9 31 1 5 1 5 22 35 22 35 21 36 21 36 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 21 -90.0065 150.1722 34.7883 0.0083 -179.9367 -89.9466 90.0005 -179.5253 -60.5717 61.5943 0.0137 -179.9988 179.7337 -63.7683 63.2183 119.9723 -60.0039 -146.5509 -27.5065 95.8334 -89.8778 29.273 140.1078 89.9912 -150.8581 -40.0233 179.8875 -0.0281 -0.0007 -179.9163 0.0525 -179.9105 179.9401 -0.0229 0.024 179.9363 -0.0393 -179.9773 -179.9433 0.0089 0.0167 179.9689 -178.3106 -60.8206 57.4191 63.5254 -178.9845 -60.7448 -49.6646 67.8254 -173.9349 -65.8937 175.1158 55.8718 114.2034 -4.7871 -124.031 0.0388 179.9713 -179.9204 0.0121 -30.0514 150.0039 149.8483 -30.0965 179.9095 -1.1739 0.01 178.9265 -179.9035 -0.0561 -0.0039 179.8435 179.9769 -0.0107 1.1136 -178.874 179.9459 -0.0015 0.0968 -179.8506 0.0778 -179.9459 -179.9754 0.0008 -0.0059 -179.9822 179.9816 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 14630 LenP2D= 44810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00233 0.00394 0.00713 0.00868 0.01002 0.01265 0.01356 0.01473 0.01660 0.01713 0.01823 0.01932 0.02072 0.02112 0.02142 0.02152 0.02159 0.02165 0.02167 0.02182 0.02203 0.02311 0.02346 0.02523 0.02665 0.03020 0.03437 0.04870 0.05222 0.05651 0.05919 0.06719 0.07273 0.07679 0.09028 0.10023 0.10200 0.10253 0.10500 0.10731 0.10829 0.10950 0.11528 0.12665 0.13771 0.15336 0.15806 0.15880 0.15901 0.15965 0.15995 0.16004 0.16004 0.16012 0.16028 0.16034 0.16053 0.16093 0.16145 0.16205 0.22141 0.22545 0.23352 0.23416 0.23891 0.23944 0.24256 0.24659 0.24819 0.24922 0.24980 0.25000 0.25004 0.25052 0.25108 0.25633 0.26974 0.27706 0.28268 0.32033 0.32876 0.33759 0.34047 0.34123 0.34158 0.34197 0.34210 0.34225 0.34231 0.34268 0.34306 0.34312 0.34356 0.34416 0.34594 0.34713 0.34998 0.35098 0.35321 0.35908 0.36421 0.36573 0.37074 0.38205 0.38580 0.40202 0.41299 0.41896 0.42299 0.44352 0.44933 0.45538 0.45977 0.46494 0.46951 0.47947 0.49109 0.49904 0.50986 0.51391 0.52966 0.54962 0.58401 0.61340 0.62076 0.76467 0.78205 0.87486 RFO step: Lambda=-2.41864736D-08. 1 2 0.00075784 0.00000035 0.00000031 0.00000001 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 R43 R44 R45 R46 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 A74 A75 A76 A77 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 2.79713 2.66797 2.65075 2.79808 2.65301 2.77383 2.64082 2.80129 2.37943 2.44702 2.46974 2.79372 2.63554 2.66865 2.58545 2.61255 2.69604 2.92321 2.08067 2.07672 2.07784 2.08786 2.82576 2.65710 2.05328 2.09250 2.07933 2.08722 2.79842 2.68205 2.67106 2.66162 2.06239 2.66306 2.06568 2.69847 2.70876 2.07931 2.08211 2.09194 2.07794 2.09136 2.09076 2.07914 2.08945 2.08004 2.01438 2.05028 2.04941 2.06668 2.17834 2.25323 1.85145 1.85269 2.15818 2.04949 2.07548 1.93693 1.87364 1.91024 1.90951 1.92112 1.91172 1.91636 1.83265 1.90812 1.93845 1.92468 1.94136 1.94202 2.16507 2.17598 2.19039 1.85960 2.23301 1.91898 2.14251 2.22163 1.94626 1.88560 1.96656 1.87973 1.87417 1.90960 2.12093 2.06076 2.10143 2.12556 1.95882 2.19880 2.08860 2.07342 2.12109 2.09719 2.10281 2.08307 2.04182 2.13943 2.09903 2.16095 2.01870 2.10352 2.04998 2.15679 2.07516 1.82944 1.93633 1.92015 1.93401 1.91715 1.92475 1.83297 1.94259 1.93738 1.91735 1.91681 1.91527 1.82525 1.91892 1.93221 1.91990 1.93751 1.92770 -1.41909 2.77894 0.69456 0.02647 -3.11433 -2.20798 1.01517 3.13640 -1.05843 1.07619 0.03184 -3.10303 3.11149 -1.09785 1.04098 2.28238 -0.91392 -3.04215 -0.98163 1.15311 -1.66907 0.41683 2.49037 1.44965 -2.74763 -0.67409 3.12737 -0.02933 0.00425 3.13073 -0.00752 -3.12956 3.11453 -0.00751 0.00086 -3.12552 -0.00576 -3.13590 3.06847 -0.09689 -0.08189 3.03593 2.91368 -1.35033 0.81003 0.84937 2.86854 -1.25428 -1.25214 0.76703 2.92740 -1.30171 2.91906 0.80740 1.82276 -0.23965 -2.35131 0.00837 3.13786 -3.11303 0.01645 0.01338 -3.12738 -3.14017 0.00226 -3.13807 0.01631 0.01575 -3.11305 3.12986 0.00424 -0.02355 3.13401 -3.10974 0.02482 0.01870 -3.12992 -3.07140 -0.00938 0.05439 3.11642 -0.08726 3.10639 3.13848 0.04895 -0.00784 3.07829 3.14023 -0.05682 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 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0.00006 -0.00024 0.00004 0.00006 0.00018 -0.00003 0.00010 -0.00005 -0.00013 0.00004 -0.00004 0.00006 0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00008 0.00009 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00004 0.00006 0.00007 -0.00004 -0.00005 -0.00004 -0.00006 0.00007 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00002 0.00006 -0.00001 -0.00004 0.00007 -0.00009 0.00001 0.00001 0.00001 -0.00002 0.00001 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0.00002 0.00008 0.00006 -0.00003 0.00000 -0.00003 -0.00001 2.79720 2.66797 2.65074 2.79806 2.65304 2.77387 2.64081 2.80128 2.37944 2.44701 2.46974 2.79371 2.63553 2.66863 2.58544 2.61255 2.69600 2.92324 2.08067 2.07671 2.07785 2.08785 2.82575 2.65712 2.05328 2.09250 2.07932 2.08724 2.79841 2.68206 2.67109 2.66163 2.06240 2.66306 2.06568 2.69850 2.70872 2.07932 2.08210 2.09195 2.07795 2.09135 2.09075 2.07915 2.08945 2.08004 2.01435 2.05033 2.04939 2.06673 2.17830 2.25327 1.85145 1.85268 2.15821 2.04949 2.07545 1.93691 1.87361 1.91029 1.90951 1.92110 1.91173 1.91638 1.83260 1.90808 1.93846 1.92471 1.94138 1.94203 2.16507 2.17597 2.19034 1.85960 2.23306 1.91898 2.14250 2.22165 1.94632 1.88559 1.96652 1.87980 1.87408 1.90961 2.12094 2.06077 2.10141 2.12558 1.95881 2.19880 2.08860 2.07340 2.12111 2.09720 2.10279 2.08308 2.04177 2.13948 2.09903 2.16091 2.01871 2.10355 2.04998 2.15680 2.07514 1.82943 1.93638 1.92011 1.93397 1.91713 1.92481 1.83294 1.94258 1.93736 1.91733 1.91682 1.91534 1.82523 1.91887 1.93222 1.91991 1.93751 1.92775 -1.41900 2.77904 0.69467 0.02629 -3.11444 -2.20812 1.01507 3.13748 -1.05738 1.07731 0.03208 -3.10280 3.11139 -1.09799 1.04090 2.28233 -0.91395 -3.04291 -0.98242 1.15236 -1.66930 0.41658 2.49015 1.44917 -2.74813 -0.67457 3.12733 -0.02945 0.00441 3.13082 -0.00721 -3.12932 3.11462 -0.00748 0.00056 -3.12572 -0.00545 -3.13584 3.06877 -0.09651 -0.08170 3.03620 2.91340 -1.35065 0.80977 0.84914 2.86827 -1.25449 -1.25238 0.76675 2.92717 -1.30012 2.92053 0.80889 1.82425 -0.23828 -2.34992 0.00817 3.13791 -3.11331 0.01644 0.01321 -3.12747 -3.14041 0.00210 -3.13810 0.01628 0.01580 -3.11302 3.12993 0.00426 -0.02355 3.13398 -3.10979 0.02478 0.01867 -3.12995 -3.07143 -0.00943 0.05441 3.11641 -0.08722 3.10641 3.13856 0.04901 -0.00787 3.07829 3.14020 -0.05683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.004924 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.324654e-08 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 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 14 15 16 16 16 17 17 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 12 18 21 24 22 25 23 26 18 10 10 11 13 14 13 15 14 12 27 28 29 30 16 15 31 32 33 34 18 19 20 22 35 21 36 23 23 37 38 39 40 41 42 43 44 45 1.4802 1.4118 1.4027 1.4807 1.4039 1.4678 1.3975 1.4824 1.2591 1.2949 1.3069 1.4784 1.3947 1.4122 1.3682 1.3825 1.4267 1.5469 1.101 1.099 1.0995 1.1048 1.4953 1.4061 1.0865 1.1073 1.1003 1.1045 1.4809 1.4193 1.4135 1.4085 1.0914 1.4092 1.0931 1.428 1.4334 1.1003 1.1018 1.107 1.0996 1.1067 1.1064 1.1002 1.1057 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 12 21 22 23 11 11 13 13 6 6 7 8 8 8 12 12 27 1 1 1 11 11 29 8 8 9 8 8 10 9 9 14 13 13 13 32 32 33 18 18 19 1 1 5 17 17 22 17 17 21 2 2 20 3 3 19 4 4 21 2 2 2 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 1 2 3 4 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 24 25 26 13 14 14 15 7 14 14 12 27 28 27 28 28 11 29 30 29 30 30 9 16 16 10 15 15 14 31 31 32 33 34 33 34 34 19 20 20 5 17 17 22 35 35 21 36 36 20 23 23 19 23 23 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 115.4154 117.4721 117.4228 118.4123 124.8096 129.1004 106.0801 106.1513 123.6548 117.427 118.9161 110.9781 107.3516 109.4489 109.4069 110.0718 109.5335 109.7993 105.0032 109.327 111.0651 110.276 111.2315 111.2696 124.0497 124.6746 125.4999 106.5472 127.9421 109.9495 122.7567 127.29 111.5127 108.0368 112.6755 107.7005 107.3819 109.4123 121.5206 118.0726 120.4032 121.7859 112.2321 125.982 119.6678 118.7984 121.5296 120.1603 120.4822 119.3512 116.9879 122.5806 120.2658 123.8131 115.6627 120.5231 117.4549 123.5748 118.8978 104.8191 110.9437 110.0166 110.8105 109.8448 110.2801 105.0216 111.3024 111.0037 109.8558 109.8252 109.7369 104.5792 109.9458 110.7075 110.0023 111.0112 110.4493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 13 13 6 6 7 7 8 8 8 27 27 27 28 28 28 8 8 8 9 9 9 8 8 10 10 19 19 20 20 18 18 20 20 18 18 19 19 17 17 35 35 17 17 36 36 2 2 20 20 3 3 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 12 18 18 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 15 15 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 11 29 30 5 17 20 23 37 38 39 19 23 40 41 42 21 22 43 44 45 12 27 28 12 27 28 9 16 9 16 10 15 10 15 8 16 14 31 8 15 8 15 1 29 30 1 29 30 1 29 30 32 33 34 32 33 34 9 31 9 31 1 5 1 5 22 35 22 35 21 36 21 36 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 -81.3076 159.2216 39.7953 1.5166 -178.4379 -126.5082 58.1648 179.7024 -60.6438 61.6609 1.8245 -177.7906 178.2752 -62.9022 59.6437 130.7708 -52.3639 -174.3024 -56.2434 66.0683 -95.6308 23.8828 142.6877 83.0589 -157.4275 -38.6225 179.1852 -1.6804 0.2434 179.3779 -0.4311 -179.3107 178.4493 -0.4303 0.0491 -179.0789 -0.3299 -179.6736 175.8104 -5.5515 -4.6919 173.9461 166.9413 -77.3685 46.4112 48.665 164.3553 -71.865 -71.7425 43.9478 167.7275 -74.5827 167.2498 46.2608 104.4365 -13.731 -134.72 0.4797 179.7859 -178.3636 0.9426 0.7666 -179.1856 -179.9185 0.1293 -179.7984 0.9344 0.9025 -178.3647 179.3277 0.2429 -1.3495 179.5657 -178.175 1.4222 1.0715 -179.3312 -175.9785 -0.5373 3.1166 178.5578 -4.9998 177.9832 179.8218 2.8048 -0.4494 176.3733 179.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 346.18709999999976 AuxInfo=1/0/N:16,24,25,26,11,12,20,19,15,13,17,21,22,14,23,18,9,8,10,5,6,7,2,3,4,1/E:(2,3)(7,8)(12,13)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:45OOOOO1O1O1NN2NCCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s1s11;s8s9;s8s10;s9s14;s13;;s1s5s17;s17;s17;s2s20;s3s19;s4s21s22;s2;s3;s4;s11;s11;s12;s12;s15;s16;s16;s16;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.906599 0.000000 4.934113 4.789542 0.000000 6.241277 2.770152 2.769632 0.000000 2.301995 5.168494 5.931195 6.390197 0.000000 5.854016 11.728701 9.357245 11.548610 7.453672 0.000000 3.875340 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13.9158 4.8866 -12.9406 180.7374 9.5161 4.6465 74.2804 -30.1461 -11.5208 14.7097 -7.1936 -8.2911 -21.1873 -16223.0005 -2619.1913 -586.5468 -103.4608 -51.9019 168.6860 -51.8936 -12.8927 22.2792 -3299.7874 -2536.5234 -531.6205 -331.7461 109.3994 -16.5806 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 0 0 0 0 0 0 346.18709999999976 AuxInfo=1/0/N:16,24,25,26,11,12,20,19,15,13,17,21,22,14,23,18,9,8,10,5,6,7,2,3,4,1/E:(2,3)(7,8)(12,13)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:45OOOOO1O1O1NN2NCCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s1s11;s8s9;s8s10;s9s14;s13;;s1s5s17;s17;s17;s2s20;s3s19;s4s21s22;s2;s3;s4;s11;s11;s12;s12;s15;s16;s16;s16;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075565 0.000000 5.082523 4.884193 0.000000 6.426891 2.830179 2.816072 0.000000 2.334842 5.124758 6.161906 6.500843 0.000000 6.237029 12.160662 10.678595 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2.552738 2.536869 5.017478 3.076160 3.821294 1.495327 3.690384 3.649562 0.000000 2.401728 3.701199 3.757924 4.235269 2.443240 8.593583 6.550393 5.762615 7.601638 7.318545 4.454137 3.758818 6.280957 6.956859 7.951971 5.787698 0.000000 1.411829 4.876418 5.010635 5.714681 1.259142 7.338837 5.447126 4.363821 6.147501 6.062481 3.161640 2.444983 4.846936 5.578601 6.512550 4.445465 1.480860 0.000000 2.758803 4.240054 2.481030 3.766783 3.707354 8.790393 6.594080 6.415827 8.452388 7.558627 5.006487 4.238330 7.165462 7.458856 8.604101 6.885005 1.419281 2.530795 0.000000 3.702247 2.397427 4.232871 3.712200 2.894824 9.790694 7.831008 6.702121 8.321243 8.505227 5.494719 4.923225 6.988018 7.990788 8.856611 6.217795 1.413466 2.482108 2.458201 0.000000 4.848050 1.402716 3.712521 2.414968 4.303159 11.014518 8.963429 8.032454 9.709330 9.731375 6.760703 6.181077 8.367206 9.301233 10.217365 7.588838 2.446501 3.784059 2.839918 1.409231 0.000000 4.167228 3.769360 1.403913 2.494621 4.885349 10.132945 7.902339 7.794143 9.821668 8.913274 6.368953 5.646745 8.515851 8.846763 9.998144 8.145451 2.444801 3.812730 1.408470 2.831832 2.464154 0.000000 5.050268 2.482723 2.401804 1.397460 5.142329 11.183024 9.007909 8.525073 10.402593 9.926711 7.146196 6.501369 9.062153 9.695873 10.747161 8.465610 2.839147 4.319392 2.467633 2.460389 1.427969 1.433412 0.000000 7.146736 1.480678 5.347309 2.939010 6.258191 13.323951 11.330061 10.229067 11.695611 12.045463 9.056107 8.407678 10.390324 11.528338 12.334289 9.438861 4.782669 5.994131 5.147747 3.562717 2.465016 4.458533 3.107326 0.000000 4.897668 6.193234 1.467849 4.283447 6.474708 9.903092 7.628678 8.403628 10.609133 8.833485 6.989594 6.208944 9.419243 9.156539 10.464647 9.415650 4.285185 5.232760 2.867070 5.128023 4.916135 2.454324 3.744993 6.719552 0.000000 7.130144 4.018080 2.898670 1.482379 7.463796 12.961025 10.710134 10.531177 12.513184 11.739093 9.088389 8.599383 11.162885 11.648972 12.782309 10.603605 5.138057 6.587293 4.435547 4.811079 3.617652 3.099760 2.474206 4.225132 4.246206 0.000000 2.633544 7.103739 7.130346 8.050171 2.650421 5.426062 3.926531 2.090162 3.960199 4.170300 1.101043 2.176474 2.643855 3.421750 4.298256 2.627427 4.056244 2.824294 4.812741 4.895872 6.170930 6.105432 6.697878 8.418253 7.065304 8.639439 0.000000 2.826122 8.219254 7.133261 8.622846 4.026602 4.205990 2.373596 2.115463 4.347585 2.956749 1.098951 2.183442 3.353272 2.824916 4.095344 4.010104 4.811017 3.731804 5.093796 5.950988 7.099917 6.397374 7.300116 9.491123 6.711034 9.027626 1.796978 0.000000 2.059748 8.098988 6.690081 8.372843 3.752598 4.428380 2.567981 2.906284 4.887294 3.279059 2.196489 1.099543 4.028223 3.355506 4.553017 4.701894 4.439394 3.302577 4.627135 5.712549 6.879960 6.003881 7.022143 9.116699 6.141692 9.020736 3.083836 2.443800 0.000000 2.119929 7.328376 7.088581 8.193272 2.442362 5.333907 3.919929 2.655881 4.203100 4.168640 2.190461 1.104849 3.184654 3.579353 4.383604 3.424683 3.999315 2.584809 4.717914 4.970067 6.301981 6.101030 6.802491 8.345454 6.897248 9.058272 2.598544 3.090647 1.819219 0.000000 6.873243 12.208825 11.840863 13.178376 7.141966 2.803031 4.229867 3.317235 2.171968 2.953154 4.737080 5.429690 3.238945 2.238046 1.086549 4.637882 8.994443 7.555183 9.604910 9.920940 11.281551 11.003328 11.789402 13.394030 11.358211 13.815235 5.370021 5.026426 5.381396 5.333697 0.000000 4.940718 8.048166 9.296670 9.660809 3.778027 6.439082 5.743368 2.993027 3.175891 5.425449 3.284425 4.298619 2.162523 4.166639 4.214999 1.107306 5.841477 4.638613 6.924059 6.189927 7.491497 8.110945 8.367279 9.366246 9.444444 10.358531 2.572374 4.037067 5.223557 4.125642 5.195658 0.000000 5.628544 8.803607 10.272765 10.595657 4.262196 6.595234 6.277622 3.411245 2.628412 5.729688 4.125168 4.751417 2.113205 4.332671 3.948222 1.100334 6.639767 5.318831 7.809524 6.938605 8.304056 9.045526 9.277649 9.977697 10.404282 11.463995 3.725089 5.067069 5.589081 4.189798 4.793244 1.782625 0.000000 3.925411 7.264457 8.490198 8.883348 2.484277 6.413955 5.494907 2.836621 3.347487 5.312841 2.922992 3.279817 2.174711 4.114412 4.313542 1.104510 4.854443 3.520399 6.020428 5.243801 6.633706 7.263472 7.541464 8.447119 8.645465 9.764267 2.397924 3.963431 4.266138 2.751625 5.337944 1.782359 1.799595 0.000000 2.374787 5.330438 2.770602 4.674055 3.994957 8.018241 5.778033 6.012711 8.153781 6.832476 4.603350 3.773234 6.932627 6.906651 8.136472 6.883550 2.167444 2.736447 1.091372 3.436464 3.930849 2.186907 3.466427 6.216428 2.558081 5.172313 4.636853 4.545865 3.938166 4.419739 9.087881 6.981567 7.857933 6.097940 0.000000 4.075342 2.599314 5.325627 4.579468 2.590257 9.878220 8.076610 6.568088 7.941927 8.598864 5.523853 5.060530 6.634751 7.913942 8.629989 5.682933 2.181817 2.689680 3.450795 1.093111 2.165862 3.924939 3.446630 3.766635 6.198398 5.713489 4.811618 6.132908 5.970209 4.918448 9.697168 5.659474 6.282363 4.697275 4.338941 0.000000 8.002755 2.058282 6.362637 3.812358 6.892981 14.102229 12.160132 10.880681 12.225752 12.817762 9.762234 9.207485 10.933003 12.218074 12.952930 9.874767 5.648024 6.774305 6.126681 4.330221 3.336511 5.470908 4.084086 1.100324 7.757644 4.931305 9.044782 10.232891 9.980026 9.097415 14.018219 9.746483 10.338226 8.917170 7.209218 4.324127 0.000000 7.489828 2.138382 4.868847 2.252104 6.911108 13.714315 11.633388 10.774225 12.377619 12.442244 9.520444 8.838986 11.053838 12.035430 12.928912 10.189290 5.124265 6.469069 5.190060 4.082594 2.776804 4.238968 2.882410 1.101803 6.292568 3.441922 8.939398 9.853507 9.462909 8.880586 13.986356 10.099744 10.799006 9.202424 6.220425 4.520079 1.812765 0.000000 6.987037 2.130726 5.553986 3.509375 6.060883 13.138189 11.197743 10.089801 11.489221 11.880582 8.979460 8.184171 10.226170 11.355008 12.124164 9.304893 4.744100 5.846506 5.175012 3.599979 2.772241 4.634932 3.466330 1.107008 6.823939 4.925196 8.416390 9.494032 8.856938 8.012643 13.160306 9.360931 9.792855 8.262746 6.193289 3.733827 1.806428 1.812446 0.000000 5.971334 6.932114 2.049478 4.693090 7.571887 10.717184 8.459700 9.418540 11.642186 9.701153 8.013538 7.246668 10.470941 10.112597 11.444062 10.499723 5.352358 6.331719 3.939189 6.108939 5.741314 3.329224 4.450331 7.322230 1.099598 4.408479 8.116719 7.670493 7.107734 7.951750 12.310419 10.514311 11.495326 9.741019 3.651606 7.193205 8.345779 6.756180 7.461261 0.000000 4.521995 6.486667 2.135341 4.812647 6.251429 9.185558 6.900603 7.774916 10.025242 8.124576 6.350983 5.761375 8.849200 8.491250 9.830003 8.919932 4.228794 5.004747 2.863920 5.211269 5.175693 2.788934 4.130761 7.218327 1.106702 4.658280 6.444613 5.942649 5.686402 6.577139 10.714839 8.879278 9.953217 8.244471 2.347567 6.240158 8.214797 6.876663 7.397194 1.805706 0.000000 4.519773 6.421521 2.131396 4.774672 6.194766 9.468873 7.243077 8.075216 10.233089 8.426181 6.730942 5.751905 9.094176 8.768316 10.054541 9.157718 4.177673 4.963476 2.839155 5.134064 5.099840 2.761128 4.088699 6.887743 1.106384 5.018079 6.919278 6.541102 5.584290 6.360365 10.917169 9.315164 10.111028 8.353197 2.356586 6.155697 7.965944 6.550941 6.814668 1.805106 1.809935 0.000000 8.177265 4.455714 3.837801 2.056465 8.401869 14.055185 11.804677 11.589733 13.538562 12.831164 10.156317 9.648640 12.183387 12.724658 13.841462 11.569297 6.111900 7.578047 5.468198 5.645914 4.342632 4.108461 3.335602 4.355665 5.156829 1.100233 9.682152 10.117488 10.078087 10.065850 14.879951 11.315909 12.396322 10.712617 6.223915 6.475341 4.914865 3.415096 5.108669 5.174607 5.650196 5.902771 0.000000 7.039819 4.012528 3.362013 2.130318 7.290013 12.713145 10.490963 10.208444 12.167494 11.484583 8.773433 8.469202 10.810621 11.351875 12.466022 10.219380 5.091259 6.469518 4.511238 4.746494 3.663718 3.355619 2.746701 4.520854 4.616025 1.105688 8.245198 8.671180 8.958043 8.975846 13.507892 9.869110 11.092063 9.451856 5.250260 5.581347 5.108744 3.915431 5.343728 4.875706 4.777066 5.468481 1.807014 0.000000 6.985157 4.831729 2.250360 2.136098 7.658434 12.631273 10.349884 10.464880 12.541948 11.450383 8.998774 8.452700 11.217208 11.491685 12.693221 10.798444 5.247495 6.653234 4.280401 5.205539 4.171995 2.933746 2.824545 5.061613 3.422542 1.100709 8.671638 8.845631 8.746839 8.993974 13.694744 10.598254 11.710509 9.973830 4.821326 6.205745 5.869250 4.275395 5.617262 3.414640 3.894269 4.275921 1.813975 1.812325 0.000000 0.4225530 0.0743272 0.0645928 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= 279 279 279 279 279 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 14373 LenP2D= 43927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1309.60969697970 -1308.99100285116 0.618694128541 -1307.40492650678 1.586076344384 -1309.89724738325 -2.492320876471 -1309.98048066511 -0.083233281859 -1309.93034197906 0.050138686045 -1310.09511517072 -0.164773191659 -1310.14005704963 -0.044941878909 -1310.14198013035 -0.001923080720 -1310.14251124414 -0.000531113792 -1310.14251978419 -0.000008540049 -1310.14252372707 -0.000003942882 -1310.14248299165 0.000040735425 -1310.14248737142 -0.000004379774 -1310.14248175555 0.000005615867 -1310.14248774589 -0.000005990334 -1310.14248852132 -0.000000775433 -1310.14248853598 -0.000000014659 -1310.14248853687 -0.000000000889 -1310.14248853696 -0.000000000093 -1310.14248853701 -0.000000000043 -1310.14248854 21 1.306543802041e+03 -7.704664266642e+03 2.767967313773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05630249e+00 8.87833100e-03 -5.09982958e-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 40 41 42 43 44 45 8 8 8 8 8 8 8 7 7 7 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 1 1 1 0.000485454 0.020273902 0.008487625 0.017426520 -0.018795114 -0.025347607 0.031755933 0.014580476 -0.002833640 0.019570188 -0.012458236 0.021681638 -0.015050735 -0.027255597 -0.003764930 -0.038618398 0.012727176 0.009553780 0.046986175 0.013036534 -0.000057709 0.055407087 0.008954647 -0.006027919 -0.043413831 -0.002386422 0.005161198 -0.011273233 0.001957363 0.002110670 0.010224613 -0.014908444 -0.025093841 -0.021669814 0.005072802 0.012739534 0.031876608 -0.025198883 -0.011903451 -0.013887673 0.004985277 0.004779420 -0.047034440 0.003844345 0.007491042 -0.000593419 -0.007893914 -0.001846460 0.005510944 0.002248925 0.001296319 0.015465738 -0.003415445 -0.005601061 -0.008623579 -0.000560211 0.000278558 -0.003662491 -0.012851185 0.001808742 -0.015755203 -0.001222470 0.007200154 -0.033993414 -0.002258868 -0.000892293 0.007545661 0.010526435 -0.003556690 0.008103074 -0.001599844 0.014506546 -0.003428651 0.022236901 -0.002655081 0.012837917 0.014186426 -0.016665670 0.001794359 -0.009471194 -0.001676068 -0.001492228 0.007103337 0.010458994 0.001050496 0.007355198 0.002532742 0.001148824 -0.007680288 -0.004487743 -0.003394107 0.003045745 0.001566021 0.005572702 -0.000246966 -0.005798689 -0.004540764 -0.000548348 0.000179242 0.007862622 -0.001852639 0.001520204 -0.001886133 0.003404795 0.001630585 -0.000827007 -0.004559032 -0.000532581 0.003209170 -0.003457637 -0.003192482 0.002776745 0.006791228 0.005176019 -0.006200190 -0.002554542 0.007578987 0.005788479 0.002994665 -0.000458584 -0.007728186 -0.003742110 -0.003079131 -0.007358276 -0.002939481 0.003849162 0.006059401 -0.003636743 0.000986982 -0.004678082 -0.001077374 -0.005039843 -0.003348856 0.007244810 -0.002062696 0.055407087 0.013667722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1310.18899456025 -1310.18900433487 -0.000009774620 -1310.18900419901 0.000000135862 -1310.18900436868 -0.000000169672 -1310.18900437699 -0.000000008305 -1310.18900438898 -0.000000011990 -1310.18900439101 -0.000000002035 -1310.18900439107 -0.000000000059 -1310.18900439111 -0.000000000042 -1310.18900439 9 1.304405954083e+03 -7.604063787796e+03 2.719389958959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V -18.821745 -18.813269 -18.800648 -18.798666 -18.798361 -18.785769 -18.773709 -14.218115 -14.097446 -14.014970 -10.042668 -10.002503 -9.997029 -9.986380 -9.982838 -9.976001 -9.974976 -9.968841 -9.966691 -9.955920 -9.950554 -9.940046 -9.938848 -9.924796 -9.918229 -9.913988 -1.108668 -1.021276 -0.993364 -0.975464 -0.974309 -0.954747 -0.950502 -0.943454 -0.848680 -0.796787 -0.773863 -0.729903 -0.710858 -0.702213 -0.698823 -0.663071 -0.652326 -0.636734 -0.624610 -0.619023 -0.576691 -0.567142 -0.554103 -0.528188 -0.522735 -0.500013 -0.499978 -0.478355 -0.475877 -0.471806 -0.463382 -0.456650 -0.447404 -0.445347 -0.436701 -0.433042 -0.429552 -0.420398 -0.417546 -0.410476 -0.406496 -0.403530 -0.398563 -0.393774 -0.387448 -0.387193 -0.381988 -0.375660 -0.364842 -0.360417 -0.355682 -0.350333 -0.348706 -0.320442 -0.314710 -0.311160 -0.299918 -0.286931 -0.282958 -0.267464 -0.265044 -0.261801 -0.255982 -0.246187 -0.244707 -0.243874 -0.237289 -0.234500 -0.209925 -0.203351 -0.137072 -0.096682 -0.041726 -0.036361 -0.006994 0.000653 0.007816 0.023127 0.040255 0.054226 0.059929 0.071810 0.075045 0.081842 0.085365 0.089462 0.094149 0.101113 0.111641 0.116786 0.122047 0.123381 0.133107 0.138818 0.139984 0.142359 0.146632 0.152021 0.153288 0.156705 0.162161 0.164168 0.167096 0.171598 0.176527 0.181518 0.183053 0.187455 0.189433 0.190946 0.196801 0.204006 0.213580 0.215965 0.223883 0.228532 0.235946 0.240161 0.244076 0.247406 0.255465 0.259104 0.265076 0.269809 0.272150 0.274596 0.279828 0.284422 0.289691 0.295101 0.297297 0.303494 0.311492 0.314249 0.318755 0.324025 0.333263 0.336050 0.344680 0.349546 0.356577 0.358190 0.362608 0.365990 0.372483 0.379769 0.387029 0.394331 0.402141 0.410949 0.414708 0.416916 0.430503 0.436909 0.444363 0.451413 0.457285 0.462769 0.478987 0.484514 0.497417 0.511698 0.512799 0.526616 0.532405 0.535833 0.555560 0.564147 0.581978 0.582642 0.598119 0.608160 0.617687 0.624768 0.640621 0.645727 0.656444 0.661981 0.684814 0.686828 0.704901 0.729092 0.739821 0.744373 0.748432 0.758153 0.769802 0.782019 0.797341 0.807733 0.815138 0.827208 0.839250 0.841428 0.849181 0.852484 0.866629 0.876648 0.901575 0.904621 0.908963 0.925234 0.927217 0.938539 0.946759 0.961543 0.972778 0.979868 1.007224 1.022863 1.026865 1.034733 1.036582 1.050193 1.070260 1.080393 1.088085 1.098922 1.099991 1.105307 1.112847 1.116176 1.144420 1.163034 1.176552 1.185221 1.196475 1.205268 1.216475 1.227913 1.255277 1.262691 1.302767 1.314886 1.324561 1.354408 1.420398 1.426227 1.485761 1.570718 1.689182 1.726546 1.736891 1.745780 1.762603 1.792614 22.253779 22.368583 22.411796 22.477295 22.480850 22.499284 22.512430 22.522470 22.569928 22.586607 22.604767 22.605160 22.626589 22.664610 22.703444 22.777461 31.331136 31.452002 31.514034 41.454130 41.505215 41.531656 41.542342 41.551086 41.553889 41.564749 29.115695 29.116468 29.117113 29.116989 29.117047 29.117339 29.116853 22.047139 22.045089 22.046839 15.955854 15.954679 15.956612 15.955624 15.955397 15.955779 15.958186 15.957111 15.958242 15.954175 15.958539 15.958513 15.953094 15.952778 15.953000 15.954903 2.465717 2.467322 2.467664 1.829015 2.542285 2.617227 2.785095 2.804601 2.010429 1.615225 1.953168 1.723962 1.733800 1.744975 1.769211 1.635942 1.704956 1.688363 1.859966 1.692774 1.714519 1.685515 1.666094 1.735459 1.680139 1.585029 2.114587 1.645752 1.599394 1.585237 1.792566 1.666587 1.772020 1.896489 1.492391 1.208226 1.568033 1.840496 1.281276 1.541616 1.488214 1.432586 1.341193 1.305265 1.415556 1.452695 1.314690 1.302347 1.280291 1.260173 1.470602 1.332832 1.335885 2.010345 2.026928 1.679708 2.066518 1.885161 1.891184 2.305689 2.155034 2.337762 2.217468 2.102171 2.396929 2.319359 1.623333 2.220939 1.772171 2.027771 2.495784 1.936217 1.705073 2.055987 2.112538 1.964160 2.068920 2.137929 1.924828 2.024249 2.853258 1.770780 1.392030 1.907594 1.550562 1.819724 1.600633 1.667678 1.522365 1.465385 1.541672 1.425896 1.878665 1.934733 1.524116 1.513353 1.539233 1.507630 1.244269 1.731071 1.118785 1.378532 1.453163 2.008018 1.919214 1.259749 1.323330 1.953971 1.524412 1.299998 1.984023 1.537205 1.472952 1.890758 1.318753 2.113439 1.611422 1.365864 1.528491 1.815025 1.868970 1.459368 1.706811 1.940604 1.690002 1.928385 1.300063 1.523249 1.737326 2.033069 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0.80314 0.25791 0.90689 0.80823 0.73212 0.06303 0.09094 0.17297 1.17427 0.81395 0.74112 0.59677 0.91222 0.93665 0.79750 0.10878 0.14725 0.26525 1.17434 0.81396 0.74863 0.59047 0.90550 0.95481 0.76720 0.15294 0.19144 0.22502 1.17442 0.81392 0.76661 0.34399 0.89472 0.82256 0.82370 -0.08694 -0.02667 0.20941 1.17441 0.81390 0.76873 0.31582 0.93287 0.77677 0.83508 -0.07556 -0.07245 0.21490 1.17438 0.81392 0.76339 0.35552 0.76396 0.93578 0.84676 0.00066 0.06099 0.22065 1.17438 0.81431 0.74854 0.69300 0.78973 0.98209 0.85408 0.11652 0.20188 0.14755 1.17435 0.81430 0.74888 0.69140 0.88447 0.78255 0.96591 0.16314 0.12165 0.18733 1.17438 0.81431 0.74992 0.69103 0.93329 0.88676 0.80378 0.18612 0.15191 0.12029 0.51233 0.22226 0.50787 0.21171 0.51151 0.21534 0.50886 0.26008 0.50814 0.20138 0.50339 0.25448 0.50390 0.22639 0.50048 0.21201 0.51019 0.20266 0.50616 0.20101 0.51400 0.25448 0.50821 0.22839 0.51275 0.27166 0.51265 0.24148 0.51141 0.26048 0.51104 0.25574 0.51400 0.25389 0.51215 0.26575 0.50857 0.22705 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 40 41 42 43 44 45 O O O O O O O N N N 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 H H H -0.279791 -0.288318 -0.289049 -0.292017 -0.267606 -0.207832 -0.243738 -0.200431 -0.086279 0.045238 -0.412165 -0.294578 0.242306 0.324885 -0.354509 -0.772320 0.285756 0.176370 -0.493745 -0.524308 0.264282 0.315543 0.063980 -0.522077 -0.533985 -0.511789 0.265408 0.280418 0.273149 0.231060 0.290488 0.242129 0.269718 0.287510 0.287151 0.292829 0.231522 0.263400 0.215597 0.245874 0.228110 0.233216 0.232113 0.222103 0.264387 0.00000 2.44385262e+00 4.38456495e-01 -2.57279961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2117 1.1144 -0.6539 6.3446 -167.7705 -153.9775 -147.0708 18.7467 -1.3654 -1.5318 -11.4976 2.2955 9.2021 18.7467 -1.3654 -1.5318 408.1109 40.9270 23.0670 136.5225 -39.3504 -3.7975 12.9693 8.1298 16.2751 -33.7298 -17092.6698 -2759.3361 -385.9800 82.0754 -385.0768 102.0364 36.2925 -147.5668 22.0030 -3607.6860 -2755.9482 -544.4824 -149.5436 -1.1541 -55.0861 0 -1310.1890044 6.031E-9 1.294E-5 -8.5481815,1.7066312,6.8415503,13.9377101,-1.0151062,-1.1388405 C01[X(C16H19N3O7)] 2.4438526 0.4384565 -0.25728 @ 0.000020315 0.000034718 0.000015892 -0.000017417 -0.000012166 0.000012987 0.000019875 -0.000010884 -0.000000924 -0.000025985 -0.000010123 -0.000003988 -0.000000872 0.000009556 0.000006479 0.000014046 -0.000005206 0.000005033 -0.000000129 -0.000005103 -0.000001978 -0.000023555 0.000021643 -0.000012604 0.000003303 0.000000698 -0.000012494 -0.000006523 0.000003400 -0.000018132 0.000016623 -0.000002766 0.000029080 -0.000041502 -0.000024211 -0.000032555 0.000005406 0.000007680 0.000019827 0.000017851 0.000016618 -0.000001308 -0.000009345 -0.000012731 0.000016546 -0.000019214 -0.000004988 0.000000435 -0.000032306 0.000003259 0.000001027 0.000007087 -0.000036269 -0.000021242 0.000013479 0.000011865 0.000003106 0.000010621 -0.000007207 -0.000002905 -0.000000307 -0.000002136 -0.000001272 0.000001640 -0.000023552 0.000001020 0.000030612 0.000024199 0.000003521 0.000014253 0.000009795 0.000004289 -0.000043251 0.000005836 0.000004187 -0.000004710 0.000011329 -0.000022576 0.000001459 -0.000000934 -0.000015396 0.000004145 -0.000000651 -0.000004804 -0.000000800 0.000012616 0.000005930 0.000003780 0.000007065 0.000006218 -0.000001430 -0.000000973 -0.000002906 0.000010182 0.000004379 0.000001970 -0.000002027 0.000002829 -0.000001107 0.000004623 -0.000002931 0.000006665 -0.000005893 0.000003964 -0.000003809 0.000000502 -0.000003752 0.000002920 -0.000001966 -0.000005971 0.000001020 -0.000002242 -0.000003991 0.000003468 -0.000003503 -0.000005639 0.000004295 0.000009168 0.000004794 -0.000005567 0.000010827 -0.000000869 -0.000006356 0.000012499 -0.000002286 -0.000002408 0.000007919 -0.000000753 0.000006644 0.000001445 -0.000011327 0.000004682 0.000001316 0.000001175 0.000007087 346.18709999999976 AuxInfo=1/0/N:16,24,25,26,11,12,20,19,15,13,17,21,22,14,23,18,9,8,10,5,6,7,2,3,4,1/E:(2,3)(7,8)(12,13)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:45OOOOO1O1O1NN2NCCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s1s11;s8s9;s8s10;s9s14;s13;;s1s5s17;s17;s17;s2s20;s3s19;s4s21s22;s2;s3;s4;s11;s11;s12;s12;s15;s16;s16;s16;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000149338 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H19N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.18709999999976 0 1 AuxInfo=1/0/N:16,24,25,26,11,12,20,19,15,13,17,21,22,14,23,18,9,8,10,5,6,7,2,3,4,1/E:(2,3)(7,8)(12,13)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:45OOOOO1O1O1NN2NCCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s1s11;s8s9;s8s10;s9s14;s13;;s1s5s17;s17;s17;s2s20;s3s19;s4s21s22;s2;s3;s4;s11;s11;s12;s12;s15;s16;s16;s16;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4638.inp" -scrdir="/scratch/" chk=000149338-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149338 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 16 16 16 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 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 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 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| 0.000056 0.000019 0.059455 0.019060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.487070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.0787891441 298 700 298 96 96 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 45 45 45 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 0 0 0 0 0 0 346.18709999999976 AuxInfo=1/0/N:16,24,25,26,11,12,20,19,15,13,17,21,22,14,23,18,9,8,10,5,6,7,2,3,4,1/E:(2,3)(7,8)(12,13)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:45OOOOO1O1O1NN2NCCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s1s11;s8s9;s8s10;s9s14;s13;;s1s5s17;s17;s17;s2s20;s3s19;s4s21s22;s2;s3;s4;s11;s11;s12;s12;s15;s16;s16;s16;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075565 0.000000 5.082524 4.884194 0.000000 6.426891 2.830179 2.816072 0.000000 2.334842 5.124759 6.161906 6.500843 0.000000 6.237029 12.160663 10.678595 12.519293 7.400351 0.000000 4.211143 10.181581 8.400460 10.315655 5.787644 2.293603 0.000000 3.772816 8.995773 8.712695 9.906302 4.072619 3.655449 2.880215 0.000000 5.821397 10.492152 10.838139 11.784669 5.484346 4.230060 4.612608 2.280645 0.000000 4.983027 10.870345 9.522861 11.271514 6.146547 1.294907 1.306929 2.523810 3.669852 0.000000 2.476884 7.808669 7.266970 8.515745 3.189760 4.456341 2.872262 1.478372 3.697768 3.173086 0.000000 1.480177 7.319362 6.525295 7.886825 2.723604 4.955195 3.186849 2.493176 4.498942 3.711857 1.546895 0.000000 4.617501 9.161741 9.567454 10.438700 4.192857 4.545619 4.218483 1.394667 1.368164 3.627356 2.546504 3.423654 0.000000 4.767719 10.322662 9.643515 11.073387 5.387549 2.326825 2.355130 1.412186 2.283605 1.426682 2.610219 3.383412 2.242858 0.000000 5.888498 11.134720 10.878064 12.135384 6.086385 2.890040 3.688658 2.258844 1.382500 2.545456 3.709528 4.469315 2.198980 1.406079 0.000000 4.665448 8.206126 9.331999 9.803643 3.511294 6.012784 5.413192 2.552738 2.536869 5.017479 3.076161 3.821295 1.495327 3.690384 3.649563 0.000000 2.401727 3.701200 3.757924 4.235269 2.443240 8.593583 6.550392 5.762615 7.601638 7.318545 4.454136 3.758818 6.280957 6.956858 7.951971 5.787698 0.000000 1.411830 4.876418 5.010636 5.714682 1.259141 7.338837 5.447127 4.363821 6.147500 6.062481 3.161640 2.444983 4.846935 5.578601 6.512550 4.445464 1.480860 0.000000 2.758804 4.240055 2.481030 3.766782 3.707354 8.790394 6.594081 6.415828 8.452388 7.558627 5.006487 4.238330 7.165462 7.458856 8.604102 6.885005 1.419281 2.530796 0.000000 3.702247 2.397427 4.232871 3.712200 2.894824 9.790694 7.831008 6.702121 8.321242 8.505227 5.494719 4.923225 6.988017 7.990787 8.856611 6.217794 1.413466 2.482108 2.458201 0.000000 4.848050 1.402717 3.712521 2.414969 4.303159 11.014518 8.963429 8.032454 9.709329 9.731375 6.760702 6.181077 8.367205 9.301233 10.217365 7.588837 2.446501 3.784058 2.839918 1.409231 0.000000 4.167228 3.769360 1.403913 2.494621 4.885349 10.132945 7.902340 7.794144 9.821668 8.913274 6.368952 5.646745 8.515850 8.846763 9.998144 8.145451 2.444802 3.812731 1.408469 2.831832 2.464154 0.000000 5.050268 2.482724 2.401804 1.397460 5.142330 11.183025 9.007910 8.525073 10.402593 9.926712 7.146196 6.501369 9.062153 9.695874 10.747162 8.465610 2.839147 4.319393 2.467633 2.460390 1.427969 1.433412 0.000000 7.146737 1.480678 5.347310 2.939011 6.258192 13.323952 11.330062 10.229068 11.695611 12.045463 9.056107 8.407679 10.390324 11.528338 12.334290 9.438862 4.782670 5.994132 5.147747 3.562718 2.465016 4.458533 3.107326 0.000000 4.897668 6.193235 1.467849 4.283446 6.474708 9.903091 7.628678 8.403628 10.609132 8.833485 6.989593 6.208943 9.419242 9.156539 10.464647 9.415650 4.285185 5.232761 2.867069 5.128023 4.916135 2.454324 3.744993 6.719553 0.000000 7.130144 4.018080 2.898669 1.482379 7.463797 12.961025 10.710135 10.531178 12.513183 11.739093 9.088389 8.599383 11.162885 11.648973 12.782309 10.603605 5.138058 6.587293 4.435547 4.811080 3.617653 3.099760 2.474206 4.225132 4.246206 0.000000 2.633545 7.103739 7.130346 8.050170 2.650420 5.426062 3.926532 2.090163 3.960198 4.170300 1.101043 2.176474 2.643855 3.421750 4.298256 2.627427 4.056243 2.824293 4.812741 4.895871 6.170929 6.105432 6.697878 8.418253 7.065304 8.639439 0.000000 2.826122 8.219255 7.133262 8.622847 4.026601 4.205989 2.373596 2.115463 4.347585 2.956748 1.098951 2.183442 3.353272 2.824915 4.095343 4.010104 4.811017 3.731804 5.093796 5.950988 7.099917 6.397374 7.300116 9.491124 6.711034 9.027627 1.796979 0.000000 2.059748 8.098989 6.690082 8.372843 3.752598 4.428380 2.567981 2.906285 4.887294 3.279059 2.196489 1.099543 4.028223 3.355505 4.553016 4.701894 4.439394 3.302577 4.627136 5.712549 6.879961 6.003882 7.022144 9.116700 6.141692 9.020736 3.083836 2.443800 0.000000 2.119930 7.328377 7.088582 8.193272 2.442363 5.333907 3.919929 2.655882 4.203099 4.168640 2.190461 1.104850 3.184654 3.579353 4.383604 3.424683 3.999315 2.584809 4.717914 4.970067 6.301981 6.101031 6.802492 8.345455 6.897248 9.058273 2.598544 3.090647 1.819219 0.000000 6.873244 12.208825 11.840863 13.178376 7.141966 2.803032 4.229868 3.317235 2.171968 2.953154 4.737081 5.429690 3.238946 2.238046 1.086549 4.637882 8.994443 7.555183 9.604911 9.920940 11.281551 11.003329 11.789403 13.394031 11.358211 13.815235 5.370022 5.026426 5.381396 5.333697 0.000000 4.940718 8.048166 9.296670 9.660809 3.778027 6.439081 5.743368 2.993027 3.175891 5.425450 3.284425 4.298619 2.162523 4.166639 4.214999 1.107305 5.841477 4.638613 6.924060 6.189926 7.491497 8.110945 8.367280 9.366247 9.444444 10.358531 2.572374 4.037067 5.223557 4.125642 5.195658 0.000000 5.628544 8.803608 10.272765 10.595657 4.262196 6.595234 6.277623 3.411245 2.628412 5.729688 4.125168 4.751418 2.113205 4.332671 3.948223 1.100334 6.639767 5.318831 7.809525 6.938605 8.304056 9.045527 9.277649 9.977698 10.404282 11.463996 3.725089 5.067069 5.589081 4.189799 4.793244 1.782625 0.000000 3.925412 7.264458 8.490199 8.883348 2.484277 6.413955 5.494907 2.836621 3.347487 5.312842 2.922993 3.279818 2.174711 4.114412 4.313542 1.104510 4.854443 3.520398 6.020429 5.243801 6.633706 7.263473 7.541465 8.447119 8.645466 9.764268 2.397924 3.963431 4.266138 2.751625 5.337944 1.782359 1.799595 0.000000 2.374787 5.330439 2.770602 4.674055 3.994957 8.018241 5.778034 6.012711 8.153781 6.832476 4.603349 3.773234 6.932627 6.906651 8.136472 6.883550 2.167444 2.736448 1.091372 3.436464 3.930849 2.186908 3.466428 6.216429 2.558081 5.172313 4.636853 4.545865 3.938167 4.419740 9.087882 6.981568 7.857934 6.097940 0.000000 4.075342 2.599314 5.325627 4.579468 2.590257 9.878219 8.076610 6.568088 7.941927 8.598864 5.523852 5.060529 6.634750 7.913941 8.629989 5.682933 2.181816 2.689680 3.450795 1.093111 2.165862 3.924939 3.446630 3.766636 6.198398 5.713489 4.811618 6.132908 5.970209 4.918448 9.697168 5.659474 6.282363 4.697275 4.338940 0.000000 8.002755 2.058282 6.362638 3.812358 6.892982 14.102229 12.160133 10.880681 12.225751 12.817762 9.762234 9.207485 10.933003 12.218074 12.952930 9.874767 5.648024 6.774306 6.126681 4.330222 3.336511 5.470908 4.084086 1.100323 7.757644 4.931305 9.044782 10.232891 9.980027 9.097416 14.018219 9.746484 10.338226 8.917170 7.209219 4.324127 0.000000 7.489828 2.138382 4.868847 2.252104 6.911109 13.714316 11.633388 10.774226 12.377619 12.442245 9.520445 8.838986 11.053838 12.035430 12.928913 10.189291 5.124266 6.469070 5.190060 4.082595 2.776804 4.238968 2.882410 1.101803 6.292568 3.441922 8.939398 9.853507 9.462910 8.880587 13.986356 10.099745 10.799006 9.202425 6.220425 4.520079 1.812765 0.000000 6.987037 2.130726 5.553986 3.509376 6.060884 13.138189 11.197744 10.089802 11.489221 11.880583 8.979460 8.184171 10.226170 11.355008 12.124165 9.304893 4.744101 5.846506 5.175013 3.599979 2.772242 4.634932 3.466330 1.107009 6.823939 4.925196 8.416390 9.494032 8.856939 8.012643 13.160306 9.360931 9.792856 8.262747 6.193290 3.733828 1.806428 1.812446 0.000000 5.971334 6.932114 2.049478 4.693090 7.571887 10.717184 8.459700 9.418540 11.642186 9.701153 8.013538 7.246667 10.470941 10.112597 11.444062 10.499723 5.352358 6.331719 3.939189 6.108939 5.741315 3.329224 4.450331 7.322231 1.099598 4.408479 8.116719 7.670494 7.107734 7.951750 12.310419 10.514311 11.495326 9.741019 3.651605 7.193204 8.345779 6.756180 7.461262 0.000000 4.521994 6.486667 2.135341 4.812646 6.251429 9.185558 6.900603 7.774917 10.025241 8.124576 6.350982 5.761375 8.849200 8.491250 9.830003 8.919932 4.228794 5.004748 2.863919 5.211269 5.175693 2.788934 4.130761 7.218327 1.106702 4.658280 6.444612 5.942649 5.686402 6.577139 10.714839 8.879277 9.953217 8.244471 2.347566 6.240157 8.214797 6.876663 7.397194 1.805706 0.000000 4.519772 6.421521 2.131396 4.774672 6.194766 9.468873 7.243077 8.075216 10.233089 8.426180 6.730942 5.751904 9.094176 8.768315 10.054540 9.157718 4.177672 4.963476 2.839155 5.134064 5.099840 2.761128 4.088699 6.887744 1.106384 5.018079 6.919278 6.541102 5.584290 6.360365 10.917169 9.315164 10.111028 8.353197 2.356586 6.155696 7.965945 6.550941 6.814668 1.805107 1.809936 0.000000 8.177264 4.455714 3.837800 2.056465 8.401868 14.055185 11.804677 11.589733 13.538561 12.831164 10.156317 9.648640 12.183386 12.724657 13.841462 11.569297 6.111900 7.578047 5.468197 5.645914 4.342632 4.108461 3.335602 4.355665 5.156829 1.100233 9.682151 10.117488 10.078087 10.065850 14.879951 11.315909 12.396322 10.712617 6.223915 6.475341 4.914865 3.415096 5.108669 5.174607 5.650195 5.902771 0.000000 7.039818 4.012528 3.362012 2.130318 7.290013 12.713145 10.490963 10.208444 12.167494 11.484582 8.773432 8.469202 10.810620 11.351875 12.466021 10.219380 5.091258 6.469518 4.511237 4.746494 3.663719 3.355618 2.746701 4.520854 4.616025 1.105689 8.245197 8.671180 8.958043 8.975846 13.507892 9.869109 11.092063 9.451856 5.250259 5.581346 5.108745 3.915431 5.343729 4.875706 4.777065 5.468481 1.807013 0.000000 6.985157 4.831730 2.250360 2.136098 7.658434 12.631273 10.349885 10.464880 12.541948 11.450384 8.998773 8.452700 11.217208 11.491686 12.693221 10.798444 5.247496 6.653235 4.280400 5.205540 4.171996 2.933746 2.824545 5.061613 3.422542 1.100709 8.671638 8.845632 8.746840 8.993975 13.694745 10.598254 11.710509 9.973830 4.821326 6.205745 5.869250 4.275395 5.617262 3.414640 3.894269 4.275921 1.813975 1.812325 0.000000 C16H19N3O7 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 0 0 0 0 0 0 346.18709999999976 AuxInfo=1/0/N:16,24,25,26,11,12,20,19,15,13,17,21,22,14,23,18,9,8,10,5,6,7,2,3,4,1/E:(2,3)(7,8)(12,13)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:45OOOOO1O1O1NN2NCCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s1s11;s8s9;s8s10;s9s14;s13;;s1s5s17;s17;s17;s2s20;s3s19;s4s21s22;s2;s3;s4;s11;s11;s12;s12;s15;s16;s16;s16;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4225530 0.0743272 0.0645928 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= 18915 NPrTT= 97623 LenC2= 14373 LenP2D= 43927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1309.66426953872 -1308.93554779440 0.728721744316 -1307.48757738386 1.447970410542 -1309.90729384916 -2.419716465306 -1310.03464733885 -0.127353489686 -1309.98399687154 0.050650467312 -1310.08163354325 -0.097636671714 -1310.18726827938 -0.105634736125 -1310.18836528317 -0.001097003793 -1310.18898806615 -0.000622782978 -1310.18902473073 -0.000036664578 -1310.18903337334 -0.000008642611 -1310.18899150439 0.000041868949 -1310.18899613747 -0.000004633084 -1310.18899156176 0.000004575716 -1310.18899627317 -0.000004711414 -1310.18899698651 -0.000000713340 -1310.18899700289 -0.000000016376 -1310.18899700338 -0.000000000491 -1310.18899700349 -0.000000000116 -1310.18899700357 -0.000000000075 -1310.18899700 21 1.304406006115e+03 -7.604063695986e+03 2.719389903723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 8.11D+02 1.88D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 9.44D+02 9.07D+00. 135 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 2.05D+00 1.04D-01. 135 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.36D-03 3.48D-03. 107 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.32D-07 3.89D-05. 16 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.31D-11 8.96D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 6.73D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.998 3.340 266.710 -21.189 -1.805 120.548 615.631 -20.052 600.115 -52.904 -8.116 192.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6672.400S 2017-07-30T19:50:38.000+02:00 -18.82174 -18.81327 -18.80065 -18.79866 -18.79836 -18.78577 -18.77371 -14.21812 -14.09744 -14.01497 -10.04267 -10.00250 -9.99703 -9.98638 -9.98284 -9.97600 -9.97498 -9.96884 -9.96669 -9.95592 -9.95055 -9.94005 -9.93885 -9.92480 -9.91823 -9.91399 -1.10867 -1.02128 -0.99336 -0.97546 -0.97431 -0.95475 -0.95050 -0.94345 -0.84868 -0.79679 -0.77386 -0.72990 -0.71086 -0.70221 -0.69882 -0.66307 -0.65233 -0.63673 -0.62461 -0.61902 -0.57669 -0.56714 -0.55410 -0.52819 -0.52274 -0.50001 -0.49998 -0.47835 -0.47588 -0.47181 -0.46338 -0.45665 -0.44740 -0.44535 -0.43670 -0.43304 -0.42955 -0.42040 -0.41755 -0.41048 -0.40650 -0.40353 -0.39856 -0.39377 -0.38745 -0.38719 -0.38199 -0.37566 -0.36484 -0.36042 -0.35568 -0.35033 -0.34871 -0.32044 -0.31471 -0.31116 -0.29992 -0.28693 -0.28296 -0.26746 -0.26504 -0.26180 -0.25598 -0.24619 -0.24471 -0.24387 -0.23729 -0.23450 -0.20992 -0.20335 -0.13707 -0.09668 -0.04172 -0.03636 -0.00699 0.00065 0.00782 0.02313 0.04026 0.05423 0.05993 0.07181 0.07505 0.08184 0.08537 0.08946 0.09415 0.10111 0.11164 0.11679 0.12205 0.12338 0.13310 0.13882 0.13998 0.14236 0.14663 0.15202 0.15329 0.15671 0.16216 0.16417 0.16710 0.17160 0.17652 0.18152 0.18306 0.18745 0.18943 0.19095 0.19680 0.20400 0.21358 0.21596 0.22389 0.22853 0.23595 0.24017 0.24408 0.24740 0.25546 0.25910 0.26508 0.26981 0.27215 0.27459 0.27983 0.28442 0.28969 0.29510 0.29729 0.30350 0.31149 0.31425 0.31876 0.32404 0.33326 0.33606 0.34468 0.34954 0.35658 0.35819 0.36260 0.36599 0.37248 0.37976 0.38703 0.39434 0.40215 0.41096 0.41471 0.41692 0.43050 0.43691 0.44436 0.45142 0.45729 0.46277 0.47899 0.48451 0.49742 0.51170 0.51280 0.52663 0.53242 0.53584 0.55556 0.56415 0.58198 0.58265 0.59812 0.60815 0.61769 0.62477 0.64062 0.64573 0.65644 0.66198 0.68481 0.68683 0.70490 0.72909 0.73982 0.74438 0.74843 0.75816 0.76980 0.78202 0.79734 0.80774 0.81514 0.82721 0.83925 0.84143 0.84918 0.85248 0.86663 0.87665 0.90158 0.90462 0.90896 0.92524 0.92721 0.93854 0.94676 0.96155 0.97278 0.97987 1.00723 1.02286 1.02687 1.03473 1.03659 1.05019 1.07026 1.08040 1.08808 1.09893 1.09999 1.10531 1.11285 1.11617 1.14442 1.16304 1.17655 1.18523 1.19647 1.20528 1.21648 1.22791 1.25528 1.26269 1.30277 1.31488 1.32456 1.35440 1.42040 1.42623 1.48577 1.57072 1.68918 1.72655 1.73689 1.74578 1.76260 1.79262 22.25378 22.36858 22.41180 22.47730 22.48085 22.49928 22.51243 22.52247 22.56993 22.58661 22.60477 22.60516 22.62659 22.66461 22.70344 22.77746 31.33114 31.45200 31.51403 41.45413 41.50522 41.53166 41.54234 41.55109 41.55389 41.56475 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 40 41 42 43 44 45 O O O O O O O N N N 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 H H H -0.279798 -0.288321 -0.289056 -0.292028 -0.267622 -0.207825 -0.243750 -0.200456 -0.086280 0.045245 -0.412095 -0.294616 0.242294 0.324890 -0.354511 -0.772322 0.285796 0.176401 -0.493789 -0.524263 0.264273 0.315549 0.063967 -0.522101 -0.534000 -0.511759 0.265400 0.280404 0.273158 0.231062 0.290492 0.242131 0.269718 0.287509 0.287164 0.292817 0.231525 0.263405 0.215604 0.245880 0.228113 0.233219 0.232110 0.222091 0.264378 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 24 25 26 O O O O O O O N N N C C C C C C C C C C C C C C C C -0.279798 -0.288321 -0.289056 -0.292028 -0.267622 -0.207825 -0.243750 -0.200456 -0.086280 0.045245 0.133709 0.209603 0.242294 0.324890 -0.064019 0.027036 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