Gaussian 09 GINC-KIMIK2133 CBGUSER 000049194 EM64L-G09RevD.01 12-May-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 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,12,13,14,9,8,7,10,11,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s1s4s6;s2s5s6;s7;s9;s7;s3s4s5;s13;s14;s8;s8;s7;s9;s9;s12;s12;s12;s13;s13;s14;s4;s5;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19483.inp" -scrdir="/scratch/" chk=000049194.chk nprocshared=8 mem=31GB #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 000049194 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 16 16 16 14 14 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 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 16 16 16 17 17 10 11 15 10 15 29 11 15 30 7 8 10 11 12 14 20 9 18 19 13 21 22 23 24 25 16 26 27 17 28 31 32 33 34 35 1.2307 1.2307 1.2322 1.3869 1.3897 1.0162 1.3869 1.3896 1.0162 1.5393 1.5355 1.5254 1.5255 1.526 1.5042 1.0994 1.5217 1.0953 1.0943 1.5284 1.0962 1.0945 1.0933 1.0983 1.093 1.5204 1.0962 1.0964 1.3381 1.0864 1.0947 1.0948 1.0945 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 12 12 14 6 6 6 9 9 18 8 8 8 13 13 21 1 1 4 2 2 5 7 7 7 23 23 24 9 9 9 16 16 26 7 7 17 3 3 4 13 13 13 31 31 32 14 14 34 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 15 29 29 15 30 30 8 10 11 10 11 11 12 14 20 14 20 20 9 18 19 18 19 19 13 21 22 21 22 22 4 6 6 5 6 6 23 24 25 24 25 25 16 26 27 26 27 27 17 28 28 4 5 5 31 32 33 32 33 33 34 35 35 126.9179 116.5275 116.3397 126.9181 116.5296 116.3344 109.2945 107.0224 107.0229 109.5231 109.5252 114.3093 110.3121 109.9852 109.7055 110.5026 107.1333 109.1491 110.839 112.3144 112.6014 107.528 106.373 106.8451 110.6706 110.6837 111.8921 108.6947 108.0529 106.6961 122.3016 122.8801 114.7186 122.309 122.8792 114.7126 112.9781 109.1767 114.2581 105.0722 109.1254 105.5678 111.4981 109.9405 110.004 109.1321 108.9039 107.2579 123.8057 119.2676 116.6846 122.4096 122.42 115.1237 111.0362 111.0007 110.2588 108.3106 108.0597 108.0669 120.4541 121.5781 117.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 29 29 10 10 29 29 15 15 30 30 11 11 30 30 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 14 14 14 20 20 20 6 6 12 12 20 20 6 6 6 18 18 18 19 19 19 8 8 8 21 21 21 22 22 22 9 9 9 26 26 26 27 27 27 7 7 28 28 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 12 14 20 12 14 20 12 14 20 9 18 19 9 18 19 9 18 19 1 4 1 4 1 4 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 17 28 17 28 17 28 13 21 22 13 21 22 13 21 22 16 26 27 16 26 27 16 26 27 31 32 33 31 32 33 31 32 33 34 35 34 35 169.2886 -14.2463 -5.1564 171.3087 -179.7543 -2.1858 -5.3002 172.2683 -169.2368 14.2903 5.1697 -171.3032 179.7291 2.1609 5.3131 -172.255 -63.6014 58.5408 178.6079 177.8777 -59.9801 60.087 54.9223 177.0645 -62.8684 -175.3845 64.3132 -56.361 -58.4341 -178.7365 60.5894 67.6633 -52.6391 -173.3132 87.4147 -89.0275 -30.9575 152.6003 -154.2747 29.2831 -87.4422 89.0081 30.9314 -152.6182 154.2475 -29.3021 -66.1081 177.372 59.4423 172.0552 55.5353 -62.3944 53.2554 -63.2645 178.8059 118.4252 -67.4212 -119.5456 54.6079 -1.9786 172.175 178.8242 -60.6037 58.256 -58.0645 62.5076 -178.6327 56.111 176.6831 -64.4572 -178.6155 60.2122 -57.6879 59.6353 -61.537 -179.4371 -55.7874 -176.9598 65.1401 60.439 -60.1041 -179.8256 -177.9189 61.538 -58.1835 -61.129 178.3279 58.6064 177.1995 -2.9979 2.9071 -177.2902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8907 LenP2D= 29520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.25D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00218 0.00355 0.00387 0.00390 0.00484 0.00497 0.00709 0.01442 0.01626 0.01680 0.01852 0.01858 0.02102 0.02135 0.02908 0.02915 0.03581 0.03687 0.03777 0.04115 0.04241 0.04858 0.04897 0.04924 0.04964 0.05303 0.05558 0.05596 0.05623 0.05707 0.05960 0.06485 0.08169 0.08404 0.08523 0.09094 0.12088 0.12238 0.12304 0.13868 0.15097 0.15795 0.15935 0.15972 0.15994 0.16000 0.16002 0.16015 0.16058 0.16088 0.16149 0.16980 0.17538 0.20962 0.21885 0.21916 0.22010 0.22400 0.23262 0.23612 0.24891 0.24988 0.25393 0.27249 0.29214 0.29528 0.29908 0.30220 0.30336 0.31445 0.32294 0.33595 0.33839 0.33937 0.34091 0.34109 0.34178 0.34269 0.34281 0.34313 0.34352 0.34443 0.34565 0.34854 0.35203 0.35468 0.35590 0.35803 0.43912 0.44941 0.44952 0.45344 0.47200 0.47556 0.58505 0.86678 0.90082 0.90702 RFO step: Lambda=-1.04621743D-07. 1 2 0.00108850 0.00000065 0.00000045 0.00000010 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 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 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 2.37255 2.37759 2.37339 2.66897 2.65502 1.93745 2.66671 2.66033 1.93753 3.07054 2.93105 2.90688 2.90586 2.93151 2.86927 2.09608 2.92198 2.08591 2.08901 2.92124 2.09510 2.09249 2.08539 2.08633 2.08583 2.91689 2.09580 2.09613 2.56125 2.07735 2.09049 2.09066 2.08891 2.06978 2.07454 2.21376 2.04230 2.02122 2.21934 2.04293 2.01788 1.95956 1.84359 1.83245 1.92771 1.92998 1.96759 1.95283 1.95325 1.85775 1.92353 1.89194 1.88096 1.99698 1.88511 1.89114 1.89711 1.90231 1.88851 1.95074 1.91488 1.91842 1.89883 1.90188 1.87750 2.09369 2.16161 2.02564 2.09093 2.16311 2.02645 1.95733 1.89844 1.94326 1.89689 1.88992 1.87577 1.96733 1.90561 1.90510 1.91246 1.91149 1.85865 2.16455 2.03169 2.08609 2.14828 2.14260 1.99184 1.93691 1.93744 1.94478 1.87953 1.88145 1.88104 2.12041 2.12518 2.03760 2.92162 -0.28923 -0.09782 2.97452 -3.10725 0.00216 -0.08653 3.02288 -2.98484 0.23263 0.06903 -2.99668 3.13805 0.02852 0.08309 -3.02644 -0.88896 1.27974 -2.95272 -2.99106 -0.82236 1.22836 1.20882 -2.90566 -0.85494 -3.11349 1.05465 -0.98735 -1.06078 3.10736 1.06536 1.12946 -0.98559 -3.02759 1.58805 -1.48129 -0.53475 2.67909 -2.70356 0.51028 -1.54838 1.51384 0.56891 -2.65205 2.73648 -0.48449 -0.84461 -2.94321 1.27617 -3.02982 1.15476 -0.90905 1.19868 -0.89992 -2.96373 2.16908 -1.01715 -1.92913 1.16782 0.13232 -3.05392 -3.10985 -1.00198 1.05919 -1.00143 1.10644 -3.11557 1.05332 -3.12200 -1.06082 -3.13709 1.01637 -1.00896 1.02891 -1.10082 -3.12615 -1.01339 3.14007 1.11473 1.04270 -1.04688 3.13959 -3.11463 1.07898 -1.01774 -1.08181 3.11179 1.01508 3.09462 -0.04474 -0.00102 -3.14038 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00006 -0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00013 0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00012 -0.00003 -0.00009 0.00177 -0.00017 0.00120 -0.00075 0.00000 -0.00044 0.00056 0.00011 -0.00057 0.00084 -0.00073 0.00068 -0.00034 0.00010 -0.00018 0.00027 -0.00057 -0.00057 -0.00035 -0.00070 -0.00070 -0.00047 -0.00057 -0.00057 -0.00034 -0.00112 -0.00120 -0.00118 -0.00089 -0.00097 -0.00095 -0.00120 -0.00128 -0.00125 -0.00105 0.00098 -0.00119 0.00085 -0.00098 0.00106 0.00025 -0.00122 0.00030 -0.00116 0.00011 -0.00135 -0.00070 -0.00076 -0.00075 -0.00073 -0.00079 -0.00078 -0.00064 -0.00070 -0.00069 0.00071 0.00048 0.00077 0.00053 0.00043 0.00019 -0.00012 -0.00010 -0.00001 0.00005 0.00007 0.00016 0.00004 0.00006 0.00015 -0.00032 -0.00035 -0.00031 -0.00039 -0.00042 -0.00038 -0.00037 -0.00040 -0.00036 0.00012 0.00014 0.00013 0.00016 0.00018 0.00017 0.00010 0.00012 0.00011 -0.00005 -0.00012 0.00020 0.00013 2.37257 2.37757 2.37336 2.66890 2.65498 1.93740 2.66671 2.66030 1.93750 3.07032 2.93113 2.90705 2.90574 2.93156 2.86940 2.09603 2.92196 2.08585 2.08900 2.92123 2.09501 2.09244 2.08539 2.08627 2.08583 2.91683 2.09581 2.09611 2.56122 2.07733 2.09047 2.09064 2.08886 2.06976 2.07454 2.21376 2.04220 2.02137 2.21927 2.04288 2.01799 1.95959 1.84376 1.83252 1.92771 1.92994 1.96738 1.95288 1.95327 1.85793 1.92349 1.89163 1.88105 1.99706 1.88523 1.89097 1.89707 1.90232 1.88852 1.95072 1.91495 1.91843 1.89882 1.90179 1.87753 2.09364 2.16170 2.02547 2.09099 2.16307 2.02631 1.95728 1.89828 1.94349 1.89705 1.88978 1.87573 1.96735 1.90564 1.90511 1.91247 1.91148 1.85860 2.16460 2.03156 2.08616 2.14828 2.14259 1.99183 1.93693 1.93744 1.94480 1.87951 1.88144 1.88103 2.12052 2.12516 2.03751 2.92339 -0.28940 -0.09663 2.97377 -3.10725 0.00172 -0.08597 3.02299 -2.98541 0.23347 0.06831 -2.99600 3.13771 0.02862 0.08292 -3.02617 -0.88954 1.27916 -2.95307 -2.99176 -0.82306 1.22790 1.20825 -2.90623 -0.85528 -3.11461 1.05345 -0.98853 -1.06167 3.10639 1.06441 1.12826 -0.98687 -3.02884 1.58700 -1.48031 -0.53594 2.67994 -2.70454 0.51134 -1.54813 1.51262 0.56922 -2.65321 2.73659 -0.48584 -0.84531 -2.94397 1.27542 -3.03056 1.15397 -0.90983 1.19804 -0.90062 -2.96442 2.16980 -1.01668 -1.92836 1.16835 0.13275 -3.05372 -3.10997 -1.00208 1.05918 -1.00138 1.10651 -3.11541 1.05336 -3.12194 -1.06067 -3.13741 1.01602 -1.00928 1.02852 -1.10124 -3.12653 -1.01376 3.13967 1.11437 1.04282 -1.04674 3.13972 -3.11446 1.07916 -1.01757 -1.08171 3.11191 1.01518 3.09457 -0.04486 -0.00082 -3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.004371 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.720568e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 16 16 16 17 17 10 11 15 10 15 29 11 15 30 7 8 10 11 12 14 20 9 18 19 13 21 22 23 24 25 16 26 27 17 28 31 32 33 34 35 1.2555 1.2582 1.2559 1.4124 1.405 1.0253 1.4112 1.4078 1.0253 1.6249 1.551 1.5383 1.5377 1.5513 1.5184 1.1092 1.5462 1.1038 1.1055 1.5459 1.1087 1.1073 1.1035 1.104 1.1038 1.5436 1.1091 1.1092 1.3554 1.0993 1.1062 1.1063 1.1054 1.0953 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 12 12 14 6 6 6 9 9 18 8 8 8 13 13 21 1 1 4 2 2 5 7 7 7 23 23 24 9 9 9 16 16 26 7 7 17 3 3 4 13 13 13 31 31 32 14 14 34 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 15 29 29 15 30 30 8 10 11 10 11 11 12 14 20 14 20 20 9 18 19 18 19 19 13 21 22 21 22 22 4 6 6 5 6 6 23 24 25 24 25 25 16 26 27 26 27 27 17 28 28 4 5 5 31 32 33 32 33 33 34 35 35 126.8391 117.0149 115.8074 127.159 117.0513 115.6161 112.2746 105.6302 104.9917 110.4499 110.5796 112.7344 111.8888 111.9131 106.4412 110.21 108.4001 107.7711 114.4187 108.0091 108.3544 108.6963 108.9942 108.2039 111.7692 109.7146 109.9172 108.7948 108.9698 107.5731 119.9596 123.8511 116.0605 119.8014 123.9368 116.1068 112.1467 108.7724 111.3404 108.6841 108.2842 107.4738 112.72 109.1836 109.1544 109.5761 109.5203 106.4926 124.0194 116.4074 119.5244 123.0872 122.7621 114.1237 110.9769 111.0073 111.4275 107.6894 107.7994 107.7754 121.4903 121.764 116.7456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 29 29 10 10 29 29 15 15 30 30 11 11 30 30 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 14 14 14 20 20 20 6 6 12 12 20 20 6 6 6 18 18 18 19 19 19 8 8 8 21 21 21 22 22 22 9 9 9 26 26 26 27 27 27 7 7 28 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 12 14 20 12 14 20 12 14 20 9 18 19 9 18 19 9 18 19 1 4 1 4 1 4 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 17 28 17 28 17 28 13 21 22 13 21 22 13 21 22 16 26 27 16 26 27 16 26 27 31 32 33 31 32 33 31 32 33 34 35 34 167.3965 -16.5715 -5.6047 170.4273 -178.0323 0.1237 -4.9579 173.1981 -171.0187 13.3289 3.9553 -171.6971 179.7969 1.6341 4.7608 -173.402 -50.9338 73.3237 -169.1784 -171.3753 -47.1179 70.38 69.2603 -166.4823 -48.9843 -178.3897 60.427 -56.5709 -60.778 178.0387 61.0407 64.7131 -56.4701 -173.4681 90.9887 -84.8716 -30.6391 153.5006 -154.9027 29.2371 -88.7156 86.7366 32.5964 -151.9513 156.7886 -27.7592 -48.3925 -168.6335 73.1191 -173.5961 66.163 -52.0845 68.6792 -51.5617 -169.8091 124.2794 -58.2786 -110.5308 66.9111 7.5814 -174.9766 -178.1815 -57.4095 60.6874 -57.3778 63.3942 -178.5089 60.3506 -178.8774 -60.7805 -179.7418 58.2337 -57.8093 58.9523 -63.0722 -179.1152 -58.0629 179.9126 63.8696 59.7423 -59.9818 179.8852 -178.4549 61.821 -58.312 -61.9833 178.2926 58.1596 177.3087 -2.5635 -0.0582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:16,17,12,13,14,9,8,7,10,11,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s1s4s6;s2s5s6;s7;s9;s7;s3s4s5;s13;s14;s8;s8;s7;s9;s9;s12;s12;s12;s13;s13;s14;s4;s5;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695755 0.000000 4.588652 4.588797 0.000000 2.293993 4.034477 2.298962 0.000000 4.034547 2.294119 2.299039 2.345649 0.000000 2.424873 2.424906 4.115658 2.453512 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3.586134 4.829938 3.526871 6.915953 1.355353 4.861970 8.257612 0.000000 3.946274 2.622982 6.196499 4.613676 4.115553 2.163975 2.845334 1.103814 2.168755 3.479552 2.724618 2.661359 2.766481 3.660852 4.958559 4.210275 5.002758 0.000000 2.674722 3.944808 6.225371 4.155805 4.622573 2.169706 2.819385 1.105456 2.173838 2.766012 3.482312 3.289374 2.795723 2.888643 4.984337 4.229291 4.167421 1.789645 0.000000 3.734033 3.435579 4.032386 2.992104 2.843016 2.211494 1.109199 3.546229 4.803770 2.793860 2.592991 2.173266 6.088223 2.136301 3.092268 7.367762 2.620007 3.768425 3.846564 0.000000 3.907303 2.779675 5.528161 4.230803 3.729968 2.838488 4.357058 2.185550 1.108680 3.437753 2.770875 4.762373 2.173286 5.242689 4.436970 2.798813 6.440463 2.525170 3.092233 4.946048 0.000000 2.646176 4.066562 5.603523 3.768520 4.318178 2.866405 4.358472 2.187123 1.107296 2.749660 3.544797 5.148028 2.174539 4.750704 4.507549 2.793949 5.834541 3.088581 2.515399 5.030943 1.787897 0.000000 5.136642 2.477191 5.803137 4.881232 3.738488 2.809265 2.216981 3.205194 4.479902 4.256636 2.705872 1.103542 5.341852 3.489821 4.756331 6.706671 4.495880 2.603838 3.751839 2.596271 4.469003 5.230369 0.000000 5.381413 4.124691 6.357416 5.298122 4.739863 3.573231 2.174329 4.121648 5.614939 4.691808 3.964289 1.104037 6.458050 2.798101 5.393275 7.929190 3.446701 3.745513 4.240475 2.434171 5.853360 6.191282 1.793683 0.000000 4.749704 3.735240 6.760657 5.272223 4.869302 2.996169 2.207043 2.855044 4.333343 4.273312 3.701728 1.103776 4.904770 2.724859 5.605556 6.422675 3.874436 2.314290 2.858471 3.098206 4.741584 5.028995 1.788970 1.780180 0.000000 5.186427 4.277020 7.848096 6.248282 5.875641 4.229768 5.286138 2.782884 2.178616 5.089694 4.603128 5.152556 1.109052 5.865715 6.663578 2.181675 7.201658 2.529236 3.129255 6.199992 2.518825 3.088917 4.984018 6.204338 4.596006 0.000000 4.321762 5.199931 7.903495 5.947985 6.264223 4.245788 5.282127 2.779094 2.178366 4.654948 5.102991 5.501839 1.109225 5.426776 6.712151 2.181083 6.662843 3.082096 2.556430 6.263641 3.088370 2.525821 5.666933 6.514804 4.881288 1.777317 0.000000 3.041551 5.055205 6.339691 4.301897 5.167846 2.917585 2.235735 3.024650 4.367384 3.181568 4.347641 2.903833 5.109766 1.099288 5.231903 6.527402 2.124587 3.439504 2.321646 3.108040 5.144588 4.481189 3.886822 3.319111 2.673001 5.355902 4.718381 0.000000 2.512982 5.101799 2.541678 1.025254 3.278210 3.428572 4.042054 4.599513 4.881740 2.088383 3.860591 5.546670 6.336981 4.218418 2.068648 7.044952 4.338587 5.508466 4.821802 3.765562 5.016169 4.293397 5.844022 6.101951 6.115143 7.012604 6.520038 4.786079 0.000000 5.083761 2.510075 2.535466 3.276622 1.025298 3.429190 4.052810 4.594504 4.902100 3.852300 2.087738 4.657673 6.318159 5.383637 2.069097 7.048484 5.994108 4.776233 5.514110 3.557740 4.273584 5.118377 4.126966 5.242908 5.505144 6.432428 7.020165 6.097493 4.104949 0.000000 5.039807 5.932769 7.896089 6.275105 6.613212 5.348207 6.793717 4.269252 2.837303 5.345062 5.799558 7.295955 2.197471 7.128976 6.907002 1.106238 8.263430 4.778926 4.444572 7.553067 3.166387 2.606232 7.259814 8.377334 6.938467 3.107775 2.546077 6.633228 6.687558 7.236185 0.000000 5.804338 5.141268 7.843544 6.564836 6.247499 5.337976 6.799182 4.273728 2.839684 5.732242 5.365482 7.036912 2.197924 7.472325 6.862693 1.106328 8.708112 4.442378 4.800314 7.502673 2.613503 3.159867 6.739519 8.138944 6.741352 2.546273 3.107731 7.104918 7.173920 6.667526 1.786472 0.000000 6.267258 6.316160 9.145581 7.540872 7.528329 6.105871 7.394766 4.757421 3.535628 6.480627 6.491459 7.538385 2.202529 7.788958 8.076292 1.105404 9.038531 4.890523 4.916484 8.265238 3.812983 3.809327 7.419169 8.607342 6.999793 2.529580 2.527842 7.184894 8.091606 8.075895 1.786978 1.786778 0.000000 4.151205 6.754811 6.570409 4.861668 6.162148 4.602048 3.537765 5.260458 6.523261 4.328035 5.835164 4.417362 7.443697 2.141841 5.792022 8.769625 1.095280 5.745957 4.679009 3.713176 7.206637 6.404441 5.447441 4.284413 4.579967 7.780754 7.042577 2.469304 4.973431 7.046710 8.711742 9.323646 9.488374 0.000000 4.219439 5.816497 5.183445 3.979369 4.906578 4.026240 2.802084 5.142755 6.426326 3.870099 4.865853 3.807787 7.605201 2.146783 4.543172 8.910072 1.097800 5.555929 4.946154 2.420651 6.846332 6.385785 4.639860 3.577171 4.409155 7.871954 7.472481 3.114051 4.214928 5.663274 8.914602 9.256141 9.755858 1.867360 0.000000 0.5354359 0.3520081 0.3022469 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8849 LenP2D= 29112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.43D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.705941120351 -801.359265792953 0.346675327398 -802.066991485556 -0.707725692604 -802.230384114433 -0.163392628876 -802.239799568966 -0.009415454533 -802.242485188732 -0.002685619766 -802.242764703250 -0.000279514517 -802.242783203835 -0.000018500586 -802.242787228341 -0.000004024506 -802.242713101642 0.000074126699 -802.242712768295 0.000000333347 -802.242713400256 -0.000000631961 -802.242713539620 -0.000000139364 -802.242713569216 -0.000000029596 -802.242713570685 -0.000000001469 -802.242713570779 -0.000000000095 -802.242713570812 -0.000000000033 -802.242713570792 0.000000000020 -802.242713571 18 7.995458954676e+02 -4.490658285824e+03 1.579409906684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.21244640e-02 5.28826463e-01 -2.24098301e-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 8 8 8 7 7 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 -0.011128168 0.013109108 0.031173836 -0.014792618 -0.010146774 -0.033611870 0.027538405 -0.023068734 0.006778218 0.003599263 0.000538782 0.008321858 0.002020672 -0.003911047 -0.008815734 -0.017583650 -0.004808000 0.001513864 0.006288406 0.014104645 -0.006147614 -0.010182062 -0.009470522 0.005905636 -0.010435284 -0.001154241 -0.001854768 0.000553365 -0.004873987 -0.028057256 0.002351560 0.011417389 0.029446984 0.010331613 0.013965994 -0.013924150 0.000251527 -0.004309468 0.000803017 0.003890692 0.005092993 -0.005686524 -0.010244811 0.008555789 -0.001025748 -0.006397949 -0.000423873 0.000277312 0.006494978 0.005298971 0.006070506 0.004254821 -0.000568419 -0.005850883 0.005648941 0.004528932 0.004119394 0.006035801 -0.000561276 0.003404884 0.000746768 -0.006286312 -0.005329937 0.002828300 0.000389348 0.007050692 -0.001913295 -0.006054660 -0.003037528 0.003489095 0.005328579 0.001083543 -0.005786028 -0.001733125 0.000310057 -0.001044413 0.003046914 -0.007609205 0.000337825 0.007614206 0.003111573 -0.008690916 -0.001223494 -0.003175313 0.004531817 -0.002631280 0.006496460 0.004213662 -0.006372329 -0.003676408 0.001103197 -0.002198378 0.006810340 0.000284490 -0.006655774 -0.002940100 -0.008010220 -0.000377091 0.000706307 0.000809806 0.005962961 0.004772043 0.008604414 -0.002125830 0.002586514 0.033611870 0.009269425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.261167010727 -802.261182049998 -0.000015039272 -802.261181537653 0.000000512345 -802.261182145214 -0.000000607561 -802.261182171616 -0.000000026402 -802.261182175157 -0.000000003541 -802.261182176120 -0.000000000963 -802.261182176143 -0.000000000023 -802.261182176137 0.000000000006 -802.261182176 9 7.983953217081e+02 -4.433380150568e+03 1.551489339046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85911 0.97588 0.86995 1.14447 1.07495 1.15195 0.36532 0.34821 0.28181 1.13253 0.85912 0.97567 0.86376 1.13850 1.18957 1.04412 0.36768 0.39992 0.24129 1.13254 0.85916 0.97806 0.85047 1.02845 1.07381 1.27173 0.27595 0.32845 0.42340 1.15918 0.83103 0.82980 0.73368 1.04874 1.07014 1.00562 0.21469 0.27557 0.21097 1.15918 0.83104 0.83039 0.72865 1.05047 1.07374 1.00014 0.22066 0.31275 0.17150 1.17435 0.81379 0.72304 0.59961 0.90189 0.84895 0.84171 0.02885 0.03664 -0.05564 1.17439 0.81394 0.72623 0.62915 0.88884 0.83336 0.87078 0.12610 0.05112 0.06708 1.17426 0.81413 0.72016 0.68706 0.82275 0.90416 0.94301 0.04288 0.16782 0.18006 1.17428 0.81420 0.72149 0.63867 0.86132 0.87868 0.92234 0.04547 0.13919 0.17673 1.17456 0.81392 0.78932 0.28505 0.78792 0.76209 0.91906 0.07164 0.10241 0.11157 1.17457 0.81389 0.78952 0.29040 0.78467 0.82839 0.85426 0.09068 0.13823 0.08973 1.17423 0.81428 0.72318 0.71851 0.92562 0.92672 0.86028 0.22063 0.22712 0.14718 1.17430 0.81428 0.72371 0.61594 0.85261 0.88594 0.91272 0.06394 0.13276 0.18259 1.17448 0.81402 0.76098 0.44172 0.94369 0.82714 0.80387 0.04986 0.09762 0.11862 1.17446 0.81443 0.79527 0.13641 0.83733 0.82161 0.84442 0.09815 0.13303 0.20699 1.17426 0.81436 0.72458 0.68693 0.89959 0.88888 0.91225 0.19696 0.18092 0.22272 1.17445 0.81424 0.75461 0.61105 0.92524 0.86487 0.81837 0.14716 0.24880 0.25009 0.51201 0.25285 0.51194 0.26641 0.51603 0.25560 0.51344 0.28046 0.51344 0.26722 0.50821 0.23201 0.50923 0.25774 0.51141 0.25864 0.51401 0.28691 0.51393 0.28803 0.51435 0.24019 0.48033 0.15605 0.48055 0.15512 0.51077 0.27591 0.51080 0.27660 0.51129 0.27151 0.51218 0.26286 0.51259 0.26741 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 O O O N N 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 -0.204171 -0.212149 -0.222011 -0.379427 -0.378506 0.086795 -0.181001 -0.456304 -0.372361 0.182458 0.145674 -0.737750 -0.358789 -0.032001 0.137906 -0.701454 -0.608877 0.235145 0.221652 0.228364 0.206100 0.219337 0.259787 0.233027 0.229951 0.199076 0.198035 0.245463 0.363628 0.364329 0.213314 0.212603 0.217200 0.224957 0.219999 0.00000 -5.82036494e-03 6.43067190e-01 -2.57562998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0148 1.6345 -0.6547 1.7608 -105.6300 -103.5849 -109.2852 5.3805 -2.0101 -1.3718 0.5367 2.5818 -3.1185 5.3805 -2.0101 -1.3718 -6.1802 -3.2050 6.6406 -6.7334 28.3818 -10.4978 27.9998 -7.6438 -5.7826 16.5276 -3144.4672 -1684.9183 -1029.5428 -10.9482 -62.2586 -82.0319 117.0684 -15.0911 -19.0111 -863.5076 -648.1337 -433.0930 60.6365 -37.7069 -52.6474 0 -802.2611822 5.28E-9 2.846E-5 0.3990574,1.9194869,-2.3185443,4.0002471,-1.4944693,-1.0198911 C01 [X(C12H18N2O3)] -0.0058204 0.6430672 -0.257563 @ 0.000063867 0.000035911 0.000000568 0.000012759 0.000030517 0.000013510 -0.000034885 -0.000003939 -0.000011385 0.000033043 -0.000008060 -0.000035233 0.000054576 0.000009756 0.000004433 0.000087814 0.000032777 -0.000064400 0.000001283 -0.000035802 -0.000017811 0.000005080 0.000011536 -0.000034309 0.000018481 -0.000023332 -0.000007761 -0.000098769 -0.000133715 0.000080392 -0.000080270 -0.000030207 0.000025705 0.000003065 -0.000009246 0.000023381 -0.000004699 -0.000011536 0.000011359 0.000017265 0.000014086 0.000039207 0.000026125 0.000040211 -0.000008539 0.000001297 0.000012406 -0.000006788 -0.000023047 0.000012909 0.000003998 -0.000015013 -0.000000705 0.000022513 -0.000003695 -0.000007251 0.000006196 -0.000015863 0.000020423 -0.000028883 -0.000011508 0.000014778 0.000009544 -0.000015415 0.000003251 -0.000020277 -0.000012399 0.000001105 0.000005244 -0.000004319 0.000012196 0.000013960 0.000003043 0.000009315 -0.000016966 -0.000007253 0.000010002 0.000003021 0.000000661 -0.000006923 0.000003913 0.000005239 -0.000001969 -0.000006787 -0.000014579 0.000008218 -0.000012675 -0.000016105 0.000012388 -0.000009550 -0.000003087 -0.000004666 -0.000003069 -0.000001705 0.000003167 0.000004107 0.000010635 -0.000006121 0.000006078 0.000015083 -0.000012691 0.000008024 0.000003296 0.000001212 -0.000000722 220.13999999999993 AuxInfo=1/0/N:16,17,12,13,14,9,8,7,10,11,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s1s4s6;s2s5s6;s7;s9;s7;s3s4s5;s13;s14;s8;s8;s7;s9;s9;s12;s12;s12;s13;s13;s14;s4;s5;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049194 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,12,13,14,9,8,7,10,11,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s1s4s6;s2s5s6;s7;s9;s7;s3s4s5;s13;s14;s8;s8;s7;s9;s9;s12;s12;s12;s13;s13;s14;s4;s5;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20712.inp" -scrdir="/scratch/" chk=000049194-Freq.chk nprocshared=8 mem=31GB #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 000049194 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 16 16 16 14 14 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 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000324 0.000064 0.078950 0.022321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.601534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.2343152085 206 480 206 64 64 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 35 35 35 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,12,13,14,9,8,7,10,11,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s1s4s6;s2s5s6;s7;s9;s7;s3s4s5;s13;s14;s8;s8;s7;s9;s9;s12;s12;s12;s13;s13;s14;s4;s5;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.782628 0.000000 4.643468 4.646138 0.000000 2.311291 4.085523 2.340505 0.000000 4.070031 2.310666 2.339416 2.360634 0.000000 2.468621 2.471384 4.214782 2.503975 2.503140 0.000000 3.278680 3.249244 4.728056 3.231910 3.239461 1.624861 0.000000 2.884009 2.898651 5.607168 3.783608 3.777986 1.551048 2.637517 0.000000 3.257142 3.356719 5.869028 4.169828 4.180974 2.603757 4.043510 1.546246 0.000000 1.255497 3.722836 3.659354 1.412356 2.831376 1.538257 2.520565 2.537558 3.085245 0.000000 3.714354 1.258166 3.660387 2.838981 1.411164 1.537712 2.509460 2.539104 3.127353 2.561065 0.000000 4.628461 3.235075 5.906447 4.671980 4.075122 2.631745 1.551287 3.052588 4.525649 3.915998 3.086918 0.000000 4.437913 4.467820 7.410108 5.677891 5.663100 3.966153 5.195389 2.559978 1.545852 4.510373 4.513170 5.383282 0.000000 3.053745 4.686871 5.529494 3.700276 4.486063 2.605191 1.518354 3.257182 4.647531 2.851275 3.868315 2.517796 5.637690 0.000000 3.624783 3.633761 1.255944 1.404977 1.407784 2.963667 3.618080 4.354885 4.700343 2.519562 2.524516 4.822956 6.245243 4.492698 0.000000 5.352865 5.435330 8.050544 6.487644 6.487050 5.175025 6.561187 3.943592 2.572036 5.488929 5.516682 6.838632 1.543551 7.028372 6.997313 0.000000 3.698923 5.748468 5.683065 4.066770 5.136254 3.708632 2.538714 4.557051 5.871617 3.586134 4.829939 3.526871 6.915953 1.355354 4.861970 8.257612 0.000000 3.946274 2.622981 6.196499 4.613676 4.115553 2.163975 2.845334 1.103813 2.168754 3.479552 2.724617 2.661359 2.766480 3.660852 4.958558 4.210274 5.002758 0.000000 2.674722 3.944807 6.225371 4.155806 4.622574 2.169706 2.819385 1.105456 2.173838 2.766012 3.482312 3.289373 2.795722 2.888643 4.984337 4.229291 4.167421 1.789644 0.000000 3.734033 3.435579 4.032386 2.992105 2.843016 2.211494 1.109199 3.546229 4.803770 2.793861 2.592991 2.173266 6.088223 2.136301 3.092267 7.367761 2.620007 3.768425 3.846564 0.000000 3.907303 2.779675 5.528161 4.230804 3.729969 2.838489 4.357058 2.185550 1.108679 3.437753 2.770875 4.762373 2.173286 5.242689 4.436970 2.798812 6.440463 2.525169 3.092233 4.946048 0.000000 2.646176 4.066562 5.603523 3.768520 4.318178 2.866405 4.358472 2.187123 1.107296 2.749660 3.544797 5.148028 2.174540 4.750704 4.507549 2.793949 5.834541 3.088581 2.515399 5.030943 1.787897 0.000000 5.136642 2.477191 5.803138 4.881232 3.738488 2.809265 2.216981 3.205194 4.479902 4.256636 2.705872 1.103541 5.341852 3.489821 4.756331 6.706670 4.495880 2.603838 3.751839 2.596271 4.469003 5.230369 0.000000 5.381413 4.124691 6.357417 5.298123 4.739863 3.573231 2.174329 4.121648 5.614939 4.691808 3.964289 1.104037 6.458049 2.798101 5.393275 7.929190 3.446701 3.745513 4.240475 2.434171 5.853360 6.191282 1.793683 0.000000 4.749704 3.735240 6.760657 5.272223 4.869302 2.996168 2.207043 2.855043 4.333343 4.273312 3.701728 1.103776 4.904770 2.724859 5.605555 6.422674 3.874436 2.314290 2.858471 3.098206 4.741584 5.028995 1.788969 1.780180 0.000000 5.186427 4.277020 7.848095 6.248282 5.875642 4.229769 5.286138 2.782883 2.178616 5.089694 4.603128 5.152556 1.109051 5.865714 6.663577 2.181675 7.201658 2.529235 3.129254 6.199992 2.518824 3.088917 4.984017 6.204338 4.596006 0.000000 4.321762 5.199931 7.903495 5.947985 6.264223 4.245788 5.282127 2.779094 2.178365 4.654947 5.102990 5.501839 1.109225 5.426775 6.712150 2.181083 6.662843 3.082095 2.556430 6.263641 3.088369 2.525821 5.666933 6.514804 4.881288 1.777317 0.000000 3.041550 5.055205 6.339691 4.301897 5.167846 2.917585 2.235734 3.024650 4.367384 3.181567 4.347641 2.903833 5.109765 1.099288 5.231902 6.527402 2.124587 3.439504 2.321646 3.108040 5.144588 4.481188 3.886822 3.319111 2.673001 5.355901 4.718381 0.000000 2.512982 5.101799 2.541678 1.025254 3.278211 3.428572 4.042054 4.599513 4.881741 2.088384 3.860591 5.546670 6.336981 4.218418 2.068648 7.044952 4.338588 5.508466 4.821803 3.765562 5.016170 4.293397 5.844022 6.101951 6.115143 7.012604 6.520038 4.786079 0.000000 5.083761 2.510075 2.535466 3.276623 1.025297 3.429190 4.052810 4.594504 4.902100 3.852301 2.087739 4.657673 6.318159 5.383637 2.069097 7.048483 5.994109 4.776233 5.514109 3.557740 4.273585 5.118377 4.126966 5.242909 5.505144 6.432428 7.020165 6.097493 4.104949 0.000000 5.039807 5.932769 7.896089 6.275106 6.613213 5.348207 6.793717 4.269252 2.837303 5.345062 5.799558 7.295954 2.197471 7.128976 6.907001 1.106238 8.263430 4.778926 4.444572 7.553067 3.166386 2.606233 7.259814 8.377334 6.938466 3.107775 2.546076 6.633227 6.687558 7.236185 0.000000 5.804338 5.141267 7.843544 6.564836 6.247498 5.337976 6.799182 4.273727 2.839683 5.732241 5.365481 7.036911 2.197924 7.472324 6.862693 1.106328 8.708112 4.442377 4.800313 7.502673 2.613502 3.159867 6.739518 8.138943 6.741351 2.546273 3.107731 7.104917 7.173919 6.667526 1.786472 0.000000 6.267258 6.316160 9.145581 7.540872 7.528330 6.105872 7.394767 4.757421 3.535628 6.480627 6.491459 7.538385 2.202530 7.788958 8.076292 1.105405 9.038532 4.890523 4.916484 8.265239 3.812982 3.809328 7.419170 8.607342 6.999793 2.529581 2.527842 7.184894 8.091607 8.075895 1.786978 1.786778 0.000000 4.151204 6.754810 6.570409 4.861668 6.162148 4.602047 3.537765 5.260458 6.523261 4.328035 5.835164 4.417361 7.443696 2.141841 5.792021 8.769625 1.095280 5.745957 4.679009 3.713176 7.206636 6.404440 5.447441 4.284413 4.579967 7.780753 7.042576 2.469304 4.973432 7.046710 8.711741 9.323645 9.488374 0.000000 4.219439 5.816497 5.183445 3.979369 4.906578 4.026240 2.802084 5.142756 6.426326 3.870099 4.865853 3.807787 7.605201 2.146784 4.543172 8.910072 1.097800 5.555929 4.946154 2.420651 6.846333 6.385785 4.639860 3.577171 4.409155 7.871954 7.472481 3.114052 4.214929 5.663275 8.914602 9.256141 9.755859 1.867360 0.000000 C12H18N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,12,13,14,9,8,7,10,11,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s1s4s6;s2s5s6;s7;s9;s7;s3s4s5;s13;s14;s8;s8;s7;s9;s9;s12;s12;s12;s13;s13;s14;s4;s5;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5354359 0.3520081 0.3022469 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= 9591 NPrTT= 48616 LenC2= 8849 LenP2D= 29112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.43D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.734905629715 -801.266317019292 0.468588610423 -801.964466720109 -0.698149700816 -802.253978788868 -0.289512068759 -802.258802244630 -0.004823455762 -802.260696709810 -0.001894465181 -802.260941316287 -0.000244606476 -802.261021185613 -0.000079869326 -802.261032213236 -0.000011027622 -802.261187471014 -0.000155257779 -802.261186113652 0.000001357363 -802.261188241454 -0.000002127802 -802.261188271030 -0.000000029576 -802.261188291741 -0.000000020711 -802.261188292856 -0.000000001115 -802.261188293043 -0.000000000186 -802.261188293076 -0.000000000034 -802.261188293 17 7.983952866629e+02 -4.433379836980e+03 1.551489046816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 4160749568 MDV= 3933297232 LenX= 3933297232 LenY= 3933254355 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748240. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.30D+02 7.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.16D+02 2.12D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.69D-01 7.50D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 2.77D-04 2.73D-03. 59 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 4.15D-08 1.92D-05. 8 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 2.69D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 8.29D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 490 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.597 8.937 147.930 11.626 -6.826 139.370 283.340 45.981 252.152 35.549 -25.908 276.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1830.800S 2017-05-12T14:20:42.000+02:00 -18.77864 -18.77810 -18.77587 -14.07518 -14.07370 -10.07436 -10.04438 -10.04158 -9.96268 -9.94573 -9.91917 -9.90639 -9.90602 -9.89900 -9.89191 -9.89131 -9.88016 -1.01589 -0.98924 -0.98660 -0.90155 -0.86400 -0.78369 -0.72937 -0.70508 -0.66819 -0.65541 -0.63156 -0.61451 -0.58583 -0.57713 -0.53653 -0.52377 -0.51921 -0.50549 -0.46763 -0.45742 -0.43523 -0.42156 -0.41387 -0.40916 -0.40065 -0.39535 -0.39120 -0.38211 -0.37813 -0.37024 -0.35589 -0.35172 -0.34849 -0.34071 -0.32760 -0.32045 -0.31055 -0.30508 -0.29098 -0.28182 -0.28139 -0.27132 -0.26844 -0.26689 -0.25351 -0.23831 -0.22758 -0.10198 -0.06475 -0.03671 -0.01202 0.03928 0.06206 0.07251 0.08183 0.08442 0.09332 0.09699 0.10583 0.11486 0.12406 0.12844 0.13095 0.13905 0.14099 0.14628 0.15248 0.15334 0.16162 0.16348 0.16670 0.17676 0.17845 0.18732 0.19153 0.19621 0.20310 0.20632 0.21806 0.22734 0.23112 0.24125 0.24407 0.25368 0.26740 0.27617 0.27675 0.28010 0.29274 0.30005 0.30603 0.30767 0.31301 0.31755 0.32840 0.33773 0.35242 0.35945 0.38151 0.38371 0.38909 0.39278 0.40408 0.41224 0.42643 0.43205 0.44351 0.44626 0.47123 0.48161 0.48287 0.49330 0.50301 0.50828 0.52258 0.53024 0.53904 0.55174 0.56153 0.56922 0.57488 0.58912 0.61073 0.64991 0.67252 0.67704 0.71196 0.72770 0.74900 0.77237 0.78331 0.80218 0.80788 0.82816 0.84761 0.85402 0.86522 0.87512 0.88530 0.88863 0.90146 0.92964 0.94048 0.97836 0.99000 0.99943 1.00941 1.03729 1.04148 1.05693 1.08504 1.09090 1.10999 1.12169 1.15524 1.16051 1.17725 1.18688 1.18731 1.19304 1.21938 1.23477 1.28057 1.32151 1.35332 1.38155 1.42295 1.47268 1.51465 1.61374 1.74638 1.77114 22.31301 22.37741 22.47279 22.48101 22.53156 22.59338 22.61450 22.65115 22.66584 22.67791 22.68737 22.70453 31.43748 31.46810 41.50253 41.54734 41.56344 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 O O O N N 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 -0.204065 -0.212085 -0.221961 -0.379269 -0.378445 0.087071 -0.180889 -0.456036 -0.372395 0.181999 0.145276 -0.737870 -0.358791 -0.032096 0.137886 -0.701410 -0.608863 0.235090 0.221596 0.228352 0.206079 0.219348 0.259805 0.233048 0.229960 0.199080 0.198028 0.245510 0.363659 0.364356 0.213306 0.212589 0.217187 0.224943 0.220008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.204065 -0.212085 -0.221961 -0.015611 -0.014090 0.087071 0.047463 0.000650 0.053032 0.181999 0.145276 -0.015057 0.038317 0.213414 0.137886 -0.058328 -0.163912 0.00000 -7.44833645e-02 6.60383505e-01 1.95237571e-01 1.65597383e+02 8.93733689e+00 1.47929541e+02 1.16261691e+01 -6.82627540e+00 1.39369597e+02 -11.0100 -0.0006 -0.0004 0.0005 8.3400 8.8796 38.3864 46.8404 54.4805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3461 46.7597 54.4325 68.1742 76.8588 97.1799 138.0580 147.5363 154.7871 157.6795 183.5650 220.7775 225.3706 245.2071 250.3589 280.8620 305.6754 323.1419 345.2419 361.9211 371.3181 414.7692 479.7897 486.6961 543.4254 611.2156 623.5681 643.1452 653.7189 688.6975 702.1100 732.4885 748.9061 752.4088 774.5899 777.9157 862.1551 885.9392 888.1907 924.5938 949.3288 972.0163 983.0736 989.9523 998.8021 1015.3674 1049.6490 1067.2340 1084.9960 1112.0857 1131.0844 1148.8197 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