Gaussian 09 GINC-KIMIK2026 CBGUSER 000055853 EM64L-G09RevD.01 24-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 272.2160999999998 0 1 AuxInfo=1/0/N:22,10,7,17,18,19,20,16,13,11,14,12,21,15,8,4,9,6,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:44ONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6s8;s7;s2s10;s6;s8;s9;s1s14;s13s15;s12;s12;s17;s18;s3s19s20;s1;s4;s5;s6;s7;s7;s10;s10;s2;s11;s11;s13;s14;s17;s18;s16;s19;s20;s22;s22;s22;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21991.inp" -scrdir="/scratch/" chk=000055853.chk nprocshared=4 mem=7GB #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 000055853 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 R47 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 22 22 22 15 22 5 11 30 21 43 44 5 6 7 23 8 24 9 12 25 10 26 27 9 13 14 11 28 29 31 32 17 18 16 33 15 34 16 37 19 35 20 36 21 38 21 39 40 41 42 1.3626 1.4261 1.4636 1.4579 1.0209 1.4104 1.0114 1.0113 1.5546 1.5605 1.5306 1.1004 1.5069 1.096 1.5119 1.5126 1.0981 1.5231 1.0979 1.0955 1.4043 1.3866 1.3872 1.5245 1.0968 1.096 1.0955 1.0965 1.3949 1.3951 1.3957 1.0847 1.3967 1.0833 1.4032 1.0872 1.3948 1.0867 1.3949 1.0864 1.395 1.0871 1.3949 1.087 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 A85 15 5 5 11 21 21 43 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 9 9 12 4 4 4 10 10 26 5 5 9 6 6 8 7 7 7 11 11 28 2 2 2 10 10 31 6 6 17 8 8 16 9 9 15 1 1 14 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 3 3 19 1 1 1 40 40 41 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 30 30 43 44 44 6 7 23 7 23 23 4 8 24 8 24 24 9 12 25 12 25 25 10 26 27 26 27 27 9 13 13 8 14 14 11 28 29 28 29 29 10 31 32 31 32 32 17 18 18 16 33 33 15 34 34 14 16 16 15 37 37 19 35 35 20 36 36 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 117.0177 112.4597 109.5911 108.0141 120.0334 120.0365 119.93 105.6999 113.1699 107.0123 114.5989 109.4712 106.6427 113.9417 109.7997 111.0362 99.7745 110.6117 111.1923 100.075 113.6684 109.9308 115.6752 107.142 109.8151 112.5545 108.3257 110.9874 108.1718 110.1495 106.4037 111.2781 127.5595 121.1046 110.5808 128.7263 120.6374 110.8964 110.046 109.4529 110.0966 109.5658 106.6886 110.7855 108.905 110.1553 109.4467 110.7215 106.7226 120.0175 120.0116 119.9708 118.3815 121.1296 120.4866 118.5104 117.524 123.9655 119.6916 119.594 120.7136 120.6322 119.4245 119.9399 120.0173 120.8143 119.1685 120.0207 121.4575 118.517 120.0004 119.307 120.6925 119.9931 119.3187 120.6879 119.9984 120.004 119.9976 107.1588 111.5713 111.6129 106.913 106.9177 112.3016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 22 22 15 15 15 11 11 11 30 30 30 5 5 5 30 30 30 43 43 44 44 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 2 2 4 4 24 24 4 4 12 12 25 25 4 4 9 9 25 25 4 4 4 26 26 26 27 27 27 5 5 13 13 5 5 9 9 6 6 8 8 7 7 7 28 28 28 29 29 29 6 6 18 18 6 6 17 17 8 8 33 33 9 9 34 34 1 1 14 14 12 12 35 35 12 12 36 36 17 17 38 38 18 18 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 16 40 41 42 4 8 24 4 8 24 10 31 32 10 31 32 19 20 19 20 2 8 24 2 8 24 2 8 24 9 12 25 9 12 25 9 12 25 10 26 27 10 26 27 10 26 27 9 13 9 13 9 13 8 14 8 14 8 14 17 18 17 18 17 18 11 28 29 11 28 29 11 28 29 6 14 6 14 16 33 16 33 15 34 15 34 2 31 32 2 31 32 2 31 32 19 35 19 35 20 36 20 36 15 37 15 37 1 16 1 16 13 37 13 37 21 38 21 38 21 39 21 39 3 20 3 20 3 19 3 19 -0.3178 -179.9978 -179.6434 63.6468 -62.9053 52.3748 163.3077 -73.318 -67.779 43.1539 166.5282 -60.4717 179.1035 62.38 60.5898 -59.8349 -176.5585 -0.0462 179.9468 -179.9449 0.0481 82.8495 -34.0592 -151.2339 -43.3522 -160.261 82.5643 -160.5288 82.5625 -34.6122 33.3978 157.3394 -79.1129 158.721 -77.3375 46.2102 -81.5461 42.3955 165.9432 42.7957 -76.7621 166.7706 -78.5133 161.9289 45.4616 160.189 40.6311 -75.8362 -97.8257 79.4043 22.1531 -160.617 138.8918 -43.8783 -19.9367 162.7995 -142.4715 40.2647 94.7163 -82.5475 123.5686 -56.4792 -121.4301 58.5221 -0.0421 179.9101 -50.8345 71.2265 -171.8328 68.8127 -169.1264 -52.1857 -175.2718 -53.2109 63.7298 -1.4199 176.0993 -178.8555 -1.3363 -176.8483 2.5957 0.1369 179.5808 178.6723 -1.2304 1.6497 -178.253 59.5318 179.6337 -62.991 -62.4996 57.6023 174.9776 -179.5365 -59.4347 57.9407 179.9568 -0.0696 0.0046 179.9782 -179.9548 -0.7562 -0.0027 179.196 0.6958 -179.9733 -178.7519 0.579 179.5043 -0.8194 -0.5997 179.0766 179.3187 -0.0087 -0.3579 -179.6854 -0.0068 179.9991 -179.9809 0.025 0.0029 179.8209 -179.2191 0.5989 -180.0 0.007 -0.0059 -179.9989 -179.9981 -0.0051 0.1864 -179.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13877 LenP2D= 44285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00556 0.00619 0.00784 0.01031 0.01347 0.01367 0.01470 0.01555 0.01556 0.01613 0.01904 0.01967 0.02091 0.02112 0.02127 0.02138 0.02155 0.02156 0.02156 0.02156 0.02157 0.02162 0.02187 0.02193 0.02206 0.02212 0.02593 0.03156 0.03393 0.03901 0.04303 0.04481 0.04836 0.04888 0.05007 0.05319 0.05576 0.05609 0.06050 0.06221 0.06945 0.07389 0.07841 0.07934 0.08457 0.09589 0.09983 0.10137 0.10690 0.11468 0.12333 0.13007 0.14608 0.14958 0.15731 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16057 0.16154 0.17574 0.19428 0.21504 0.21911 0.22293 0.22566 0.22920 0.23558 0.23924 0.24496 0.24588 0.24760 0.25003 0.25713 0.28594 0.29180 0.29318 0.29556 0.30349 0.31113 0.32094 0.33619 0.33736 0.33937 0.34032 0.34052 0.34105 0.34147 0.34172 0.34190 0.34207 0.34226 0.34418 0.35039 0.35144 0.35156 0.35179 0.35216 0.35290 0.35430 0.35624 0.36002 0.39352 0.40160 0.42109 0.42708 0.43178 0.43757 0.44144 0.44257 0.45682 0.45748 0.45769 0.45894 0.46425 0.46479 0.47015 0.47247 0.50663 0.54306 RFO step: Lambda=-1.00512653D-07. 1 2 0.00066075 0.00000028 0.00000058 0.00000055 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 R47 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 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.65969 2.76605 2.82482 2.80225 1.94728 2.64253 1.91868 1.91870 2.97563 2.97794 2.92043 2.09728 2.87463 2.09462 2.89592 2.87601 2.10156 2.92551 2.09718 2.09363 2.67507 2.66679 2.66489 2.93041 2.09688 2.09385 2.08985 2.09664 2.67828 2.68473 2.66454 2.06996 2.68078 2.06802 2.68421 2.06792 2.66458 2.07498 2.65872 2.07336 2.69038 2.07360 2.69537 2.07405 2.07896 2.09326 2.09318 2.04804 1.98860 1.93295 1.95050 2.10904 2.10864 2.06524 1.82944 1.98935 1.86826 2.02050 1.85136 1.89469 2.00471 1.91248 1.87186 1.77876 1.92324 1.97493 1.77065 1.98850 1.89676 2.03575 1.88907 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0.00008 -0.00008 0.00001 -0.00005 -0.00020 -0.00012 -0.00005 0.00011 -0.00015 0.00001 -0.00012 -0.00024 0.00000 -0.00012 0.00016 0.00025 -0.00003 0.00006 0.00061 0.00060 0.00095 0.00072 0.00071 0.00106 0.00056 0.00055 0.00090 0.00018 0.00028 -0.00009 0.00000 -0.00022 -0.00007 0.00007 0.00022 0.00002 0.00006 0.00014 0.00018 -0.00030 0.00005 -0.00040 -0.00005 0.00028 0.00024 -0.00004 -0.00008 0.00008 0.00010 -0.00002 0.00001 -0.00003 0.00006 -0.00018 -0.00009 -0.00010 -0.00003 -0.00013 -0.00006 0.00008 0.00001 -0.00002 -0.00008 2.65954 2.76573 2.82488 2.80259 1.94736 2.64243 1.91869 1.91870 2.97579 2.97775 2.92049 2.09727 2.87456 2.09463 2.89593 2.87596 2.10161 2.92551 2.09715 2.09366 2.67517 2.66671 2.66477 2.93035 2.09688 2.09383 2.08979 2.09665 2.67842 2.68466 2.66455 2.06997 2.68086 2.06801 2.68417 2.06792 2.66442 2.07501 2.65874 2.07335 2.69048 2.07361 2.69532 2.07406 2.07893 2.09334 2.09327 2.04823 1.98825 1.93285 1.95031 2.10907 2.10867 2.06518 1.82939 1.98933 1.86812 2.02065 1.85142 1.89468 2.00474 1.91257 1.87158 1.77884 1.92317 1.97510 1.77076 1.98870 1.89652 2.03587 1.88897 1.87706 1.97268 1.89738 1.90968 1.88815 1.93528 1.85654 1.93065 2.25341 2.09766 1.93438 2.23331 2.11516 1.91762 1.93139 1.91793 1.90277 1.92745 1.86612 1.97122 1.89053 1.88596 1.93883 1.90417 1.86971 2.11460 2.11971 2.04823 2.08432 2.10356 2.09530 2.06327 2.09282 2.12699 2.16772 2.00469 2.11077 2.09504 2.12390 2.06423 2.12711 2.08006 2.07601 2.12302 2.08025 2.07988 2.10031 2.09466 2.08821 2.10435 2.09355 2.08529 2.11188 2.10797 2.06333 1.83611 1.94398 1.94444 1.91464 1.91510 1.90840 0.00240 3.14124 -3.13683 1.07315 -1.06284 0.79512 2.78450 -1.34850 -1.42086 0.56853 2.71870 -0.96349 -3.11868 1.14454 1.24338 -0.91180 -2.93178 -0.01277 3.13303 -3.12911 0.01670 1.52775 -0.53842 -2.63976 -0.69904 -2.76521 1.41664 -2.79411 1.42290 -0.67844 0.52799 2.73071 -1.46018 2.73552 -1.34494 0.74735 -1.44519 0.75753 2.84982 0.76594 -1.33070 2.93172 -1.35826 2.82828 0.80751 2.84602 0.74938 -1.27139 -1.78222 1.30051 0.34858 -2.85188 2.41320 -0.78726 -0.32729 2.84226 -2.49852 0.67102 1.66652 -1.44712 1.84437 -1.25735 -2.38327 0.79820 -0.25886 2.92261 -0.90696 1.19514 -3.03112 1.19497 -2.98612 -0.92920 -3.05864 -0.95654 1.10038 -0.01329 3.10254 -3.10205 0.01378 -3.09588 0.04702 -0.01804 3.12486 3.11034 -0.04642 -0.00072 3.12571 1.00969 3.13795 -1.08794 -1.10963 1.01862 3.07592 3.12816 -1.02677 1.03053 -3.09827 0.04451 0.00502 -3.13538 3.10056 -0.04964 -0.00262 3.13037 0.00948 -3.12709 -3.13341 0.01320 3.13075 -0.00792 0.00463 -3.13404 -3.13536 0.00138 0.00358 3.14032 -0.00248 3.14140 3.13793 -0.00138 -0.00234 3.13925 -3.13533 0.00626 -3.14004 -0.00255 -0.00072 3.13677 -3.14078 0.00491 0.00082 -3.13668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.002496 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.776342e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 22 22 22 15 22 5 11 30 21 43 44 5 6 7 23 8 24 9 12 25 10 26 27 9 13 14 11 28 29 31 32 17 18 16 33 15 34 16 37 19 35 20 36 21 38 21 39 40 41 42 1.4074 1.4637 1.4948 1.4829 1.0305 1.3984 1.0153 1.0153 1.5746 1.5759 1.5454 1.1098 1.5212 1.1084 1.5325 1.5219 1.1121 1.5481 1.1098 1.1079 1.4156 1.4112 1.4102 1.5507 1.1096 1.108 1.1059 1.1095 1.4173 1.4207 1.41 1.0954 1.4186 1.0943 1.4204 1.0943 1.41 1.098 1.4069 1.0972 1.4237 1.0973 1.4263 1.0975 1.1001 1.1077 1.1077 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A78 A79 A80 A81 A82 A83 A84 A85 15 5 5 11 21 21 43 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 9 9 12 4 4 4 10 10 26 5 5 9 6 6 8 7 7 7 11 11 28 2 2 2 10 10 31 6 6 17 8 8 16 9 9 15 1 1 14 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 3 3 19 1 1 1 40 40 41 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 30 30 43 44 44 6 7 23 7 23 23 4 8 24 8 24 24 9 12 25 12 25 25 10 26 27 26 27 27 9 13 13 8 14 14 11 28 29 28 29 29 10 31 32 31 32 32 17 18 18 16 33 33 15 34 34 14 16 16 15 37 37 19 35 35 20 36 36 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 117.3438 113.9386 110.7496 111.7556 120.8389 120.8162 118.3293 104.819 113.9816 107.0435 115.7662 106.0752 108.5578 114.8613 109.5771 107.2494 101.9156 110.1936 113.1551 101.4508 113.9326 108.6763 116.6401 108.236 107.5543 113.0189 108.7098 109.4159 108.188 110.887 106.3738 110.6218 129.1019 120.1925 110.8321 127.9612 121.1871 109.8791 110.6592 109.8925 109.0249 110.4259 106.9157 112.9533 108.3197 108.0696 111.0767 109.0972 107.1168 121.1726 121.4274 117.3631 119.418 120.5224 120.0596 118.2159 119.8971 121.881 124.2045 114.8548 120.9405 120.0381 121.6908 118.2705 121.868 119.1868 118.9452 121.6371 119.1849 119.1762 120.339 120.0118 119.649 120.5667 119.9554 119.4779 121.0019 120.7724 118.2253 105.1941 111.3745 111.3979 109.7008 109.7284 109.3656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 22 22 15 15 15 11 11 11 30 30 30 5 5 5 30 30 30 43 43 44 44 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 2 2 4 4 24 24 4 4 12 12 25 25 4 4 9 9 25 25 4 4 4 26 26 26 27 27 27 5 5 13 13 5 5 9 9 6 6 8 8 7 7 7 28 28 28 29 29 29 6 6 18 18 6 6 17 17 8 8 33 33 9 9 34 34 1 1 14 14 12 12 35 35 12 12 36 36 17 17 38 38 18 18 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 16 40 41 42 4 8 24 4 8 24 10 31 32 10 31 32 19 20 19 20 2 8 24 2 8 24 2 8 24 9 12 25 9 12 25 9 12 25 10 26 27 10 26 27 10 26 27 9 13 9 13 9 13 8 14 8 14 8 14 17 18 17 18 17 18 11 28 29 11 28 29 11 28 29 6 14 6 14 16 33 16 33 15 34 15 34 2 31 32 2 31 32 2 31 32 19 35 19 35 20 36 20 36 15 37 15 37 1 16 1 16 13 37 13 37 21 38 21 38 21 39 21 39 3 20 3 20 3 19 3 0.1325 179.9935 -179.7276 61.4947 -60.9045 45.5305 159.5036 -77.3058 -81.4722 32.5009 155.6915 -55.1551 -178.6329 65.6363 71.3235 -52.1543 -167.8851 -0.7363 179.5089 -179.2803 0.9649 87.5181 -30.8548 -151.2402 -40.0591 -158.432 81.1826 -160.1056 81.5215 -38.8639 30.2592 156.4462 -83.6634 156.7395 -77.0734 42.8169 -82.8048 43.3823 163.2726 43.9086 -76.2205 167.9975 -77.7972 162.0737 46.2916 163.0999 42.9708 -72.8113 -102.104 74.5169 19.9751 -163.404 138.2662 -45.1129 -18.7567 162.855 -143.1359 38.4757 95.4947 -82.8937 105.7178 -72.0146 -136.531 45.7366 -14.8031 167.4645 -51.9655 68.4849 -173.667 68.4618 -171.0878 -53.2397 -175.2444 -54.794 63.0541 -0.759 177.7557 -177.7255 0.7892 -177.3741 2.7075 -1.0335 179.0482 178.2 -2.6737 -0.0392 179.0871 57.8158 179.7564 -62.389 -63.6184 58.3223 176.1768 179.1983 -58.861 58.9935 -177.5282 2.5346 0.2931 -179.6441 177.6616 -2.84 -0.1538 179.3446 0.5423 -179.1723 -179.539 0.7464 179.3962 -0.4567 0.2882 -179.5647 -179.6587 0.0655 0.2073 179.9315 -0.1462 179.9829 179.7911 -0.0798 -0.132 179.8621 -179.6304 0.3636 -179.9052 -0.1444 -0.0339 179.727 -179.958 0.2805 0.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:22,10,7,17,18,19,20,16,13,11,14,12,21,15,8,4,9,6,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:44ONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6s8;s7;s2s10;s6;s8;s9;s1s14;s13s15;s12;s12;s17;s18;s3s19s20;s1;s4;s5;s6;s7;s7;s10;s10;s2;s11;s11;s13;s14;s17;s18;s16;s19;s20;s22;s22;s22;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.246663 0.000000 8.113923 8.811975 0.000000 5.954261 2.530946 6.499154 0.000000 5.625124 1.463590 7.896135 1.554634 0.000000 4.995623 3.186692 5.713111 1.560472 2.482919 0.000000 7.390599 2.932372 6.805006 1.530569 2.575264 2.601179 0.000000 4.132317 2.430449 7.684472 2.341614 1.506925 2.398073 3.733643 0.000000 3.639561 3.226619 6.511799 2.355098 2.403912 1.511935 3.751721 1.404303 0.000000 7.819553 2.455056 7.932044 2.539848 2.916250 3.292173 1.523105 4.137981 4.295272 0.000000 7.611206 1.457944 9.071325 2.920099 2.428598 3.833843 2.510070 3.727112 4.341986 1.524526 0.000000 5.425228 4.655093 4.200535 2.572554 3.832144 1.512576 3.298119 3.675595 2.560377 4.274199 5.122124 0.000000 3.668840 3.264744 8.721653 3.684626 2.596316 3.715756 5.052112 1.386581 2.430331 5.353677 4.670721 4.892828 0.000000 2.386011 4.433514 6.537312 3.707473 3.715613 2.614260 5.082810 2.425230 1.387172 5.594088 5.633838 3.160682 2.827665 0.000000 1.362634 4.933449 7.721725 4.663817 4.263625 3.845849 6.113311 2.769779 2.392630 6.543247 6.295524 4.506938 2.431541 1.396721 0.000000 2.390416 4.459635 8.726079 4.654801 3.831002 4.272454 6.100890 2.389618 2.775585 6.443718 5.892768 5.218421 1.395671 2.433437 1.403155 0.000000 6.164142 5.501036 3.705188 3.668525 4.945819 2.518863 3.986814 4.842472 3.639097 4.719922 5.794210 1.394907 6.056700 4.019659 5.413325 6.284204 0.000000 5.567142 5.450482 3.705124 3.105251 4.333025 2.518955 3.957547 4.090308 3.131749 5.208126 5.962629 1.395102 5.152095 3.568109 4.734064 5.408556 2.415863 0.000000 6.936749 6.847169 2.429512 4.829046 6.190456 3.802177 5.068807 6.050250 4.814584 5.927610 7.086524 2.416203 7.212966 5.006506 6.355474 7.332603 1.394841 2.789627 0.000000 6.412080 6.806703 2.429474 4.416425 5.712817 3.802344 5.045923 5.466894 4.443593 6.323377 7.224981 2.416454 6.472045 4.651793 5.787862 6.597589 2.789821 1.394887 2.416078 0.000000 7.048210 7.410783 1.410366 5.132612 6.512302 4.302745 5.520605 6.310681 5.141186 6.632612 7.715821 2.790169 7.391152 5.273134 6.518409 7.468979 2.416081 2.415923 1.395002 1.394878 0.000000 1.426081 6.986436 7.365379 6.383510 6.364728 5.172021 7.732756 4.955736 4.090031 8.212744 8.246308 5.261614 4.809347 2.702906 2.378227 3.675767 5.733123 5.418060 6.302657 6.017491 6.433802 0.000000 6.107853 3.413783 6.185427 1.100361 2.151437 2.188741 2.125593 2.730410 2.764408 3.432914 3.789512 2.701151 3.919005 3.979523 4.861600 4.836276 3.953458 2.698040 4.893355 3.949012 4.891609 6.540021 0.000000 6.205019 2.120137 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5.752831 1.417283 6.217463 4.266935 5.683831 6.521259 0.000000 5.521928 5.637623 3.739789 3.299598 4.460138 2.566987 4.232306 4.152466 3.119198 5.453315 6.187161 1.420698 5.203669 3.441597 4.644097 5.403434 2.424463 0.000000 7.392375 6.948981 2.456246 4.788575 6.210485 3.865878 4.951426 6.184405 4.987277 5.848668 7.069630 2.471251 7.400887 5.264412 6.649748 7.598148 1.410036 2.815462 0.000000 6.450203 6.990516 2.455758 4.571907 5.829659 3.865962 5.272169 5.554271 4.483636 6.537739 7.427943 2.468757 6.560390 4.609691 5.773251 6.650212 2.810769 1.406933 2.445821 0.000000 7.349712 7.583705 1.398366 5.213335 6.608123 4.398824 5.597509 6.457595 5.287453 6.727734 7.835526 2.877548 7.569374 5.427598 6.707594 7.674325 2.458268 2.460669 1.423689 1.426326 0.000000 1.463730 7.232151 7.754633 6.637498 6.556909 5.407390 8.006616 5.124018 4.288485 8.475321 8.488979 5.516932 4.902444 2.880048 2.452745 3.724039 6.290431 5.404679 6.892483 6.082543 6.812714 0.000000 6.246832 3.473434 6.198988 1.109831 2.176150 2.164164 2.170666 2.788798 2.788662 3.503704 3.864954 2.677453 4.026896 4.016222 4.940789 4.950522 3.813057 2.882875 4.790138 4.079349 4.918000 6.754583 0.000000 6.330537 2.108500 8.529699 2.216541 1.108423 3.428234 3.051209 2.206503 3.292293 3.548446 2.865058 4.625569 2.961186 4.558055 4.949187 4.309186 5.763034 5.002544 6.946769 6.321665 7.207178 7.266379 2.387288 0.000000 5.509317 3.187008 6.228017 2.200563 2.919607 1.112100 2.770464 2.969290 2.156807 2.978695 3.636003 2.138683 4.242122 3.100377 4.330504 4.791986 2.611815 3.442907 4.018157 4.602969 4.854866 5.714470 3.068161 3.969738 0.000000 8.273304 3.431438 7.372607 2.172615 2.985488 3.556300 1.109780 4.332016 4.573315 2.168135 2.823919 4.167682 5.581527 5.948025 6.901070 6.751345 4.709210 4.803732 5.694327 5.772128 6.183252 8.804411 2.382601 3.012909 3.837347 0.000000 7.911810 3.980203 6.021685 2.180392 3.553029 2.794639 1.107901 4.522735 4.212634 2.201612 3.508497 2.996710 5.921336 5.431945 6.635381 6.844514 3.130717 3.914146 4.102082 4.730873 4.827778 8.163873 2.586112 4.048332 2.869036 1.775463 0.000000 7.629690 2.809921 7.776048 2.913659 3.374525 3.131930 2.200010 4.277831 4.167645 1.109622 2.181233 4.089810 5.508778 5.336100 6.363457 6.439537 4.170249 5.375792 5.460246 6.433671 6.490362 8.005242 3.947901 4.177097 2.421231 3.094890 2.522018 0.000000 9.078663 3.479488 8.468633 3.528831 4.003852 4.346171 2.188991 5.294152 5.444125 1.108020 2.198112 5.149621 6.511199 6.752359 7.739645 7.639463 5.224849 6.252624 6.340021 7.216202 7.273037 9.543036 4.320066 4.407352 3.943268 2.458082 2.561745 1.781696 0.000000 5.908688 1.030456 8.929627 2.986895 2.094710 3.173102 3.473047 2.503647 3.070892 2.859801 2.096074 4.675819 3.259291 4.131220 4.620788 4.263808 5.403636 5.676156 6.807007 7.023683 7.535510 6.690252 3.972112 2.949287 2.827353 4.145679 4.308386 2.727114 3.845762 0.000000 8.284322 2.110185 10.029601 3.992549 3.431592 4.727375 3.509100 4.546682 5.159062 2.204801 1.105901 6.045923 5.353542 6.378276 6.971590 6.531623 6.485302 7.133744 7.822340 8.369913 8.695675 9.032860 4.944780 3.818039 4.269786 3.822437 4.371470 2.522899 2.547068 2.383287 0.000000 8.366409 2.109632 9.600052 3.299901 2.777123 4.541651 2.785332 4.221692 5.013302 2.182078 1.109494 5.757459 5.093186 6.376122 6.974275 6.431868 6.402087 6.589461 7.647962 7.804755 8.296583 9.185170 3.961136 2.702966 4.486573 2.617852 3.817689 3.093847 2.519446 2.980268 1.782204 0.000000 4.558632 3.379375 9.834083 4.318627 2.936930 4.608908 5.551852 2.182085 3.446087 5.739694 4.785209 5.872304 1.095375 3.950969 3.445245 2.176065 7.130272 6.106827 8.337066 7.468825 8.505941 5.864606 4.540138 2.916952 5.052196 5.821040 6.444885 5.946669 6.743787 3.527698 5.323053 4.961295 0.000000 2.797660 5.339624 5.977512 4.292919 4.587272 2.910349 5.551210 3.448662 2.173637 6.108064 6.384009 2.983155 3.949822 1.094349 2.202253 3.471018 3.813910 3.193530 4.636412 4.131230 4.789429 2.585648 4.500969 5.438548 3.260099 6.410470 5.611124 5.650673 7.136388 4.878443 7.034359 7.102451 5.045173 0.000000 6.957110 5.354303 4.619488 3.756731 5.006684 2.762414 3.725589 5.144187 4.069577 4.152039 5.374692 2.175358 6.431513 4.622609 6.022942 6.802038 1.098033 3.423424 2.166222 3.908754 3.445718 6.700542 4.254261 5.916644 2.356313 4.713609 3.039552 3.518561 4.691016 5.073372 5.962051 6.135049 7.304498 4.229054 0.000000 5.033937 5.455982 4.618359 3.250959 4.123509 2.770857 4.443178 3.662555 2.856436 5.694482 6.177915 2.177694 4.542655 3.155878 4.127153 4.732388 3.422027 1.097172 3.912578 2.165247 3.448566 5.129896 2.640003 4.513497 3.812764 4.883634 4.373093 5.741051 6.566397 5.578894 7.165237 6.481275 5.395342 3.174258 4.335115 0.000000 2.549626 5.354442 9.879637 5.805887 4.825791 5.429004 7.241624 3.440766 3.909492 7.521109 6.833747 6.371696 2.192436 3.445775 2.165063 1.094297 7.590442 6.397102 8.636324 7.594775 8.657949 4.010399 5.950460 5.109728 5.863300 7.727400 7.910765 7.436448 8.608777 5.104885 7.317052 7.235281 2.533645 4.357533 7.874501 5.667164 0.000000 8.263858 7.675139 2.697905 5.644780 7.075758 4.737198 5.596838 7.117063 5.916692 6.336434 7.663051 3.459434 8.353282 6.175363 7.567981 8.547931 2.177168 3.912726 1.097302 3.443973 2.185537 7.673317 5.736720 7.844411 4.694657 6.349054 4.654230 5.862232 6.695065 7.484271 8.328448 8.279749 9.287722 5.490507 2.490325 5.009851 9.587151 0.000000 6.715591 7.745276 2.693117 5.318146 6.476400 4.739973 6.098705 6.125461 5.152102 7.442305 8.247592 3.458124 6.994920 5.162438 6.157839 7.004281 3.908280 2.173968 3.442620 1.097539 2.186246 6.339429 4.659395 6.841826 5.571822 6.475420 5.619097 7.417509 8.124880 7.835866 9.230819 8.539390 7.866338 4.720005 5.006274 2.489848 7.865027 4.355170 0.000000 2.048635 8.218280 8.560853 7.715154 7.569777 6.505979 9.098411 6.103058 5.355357 9.548429 9.510981 6.592399 5.724028 3.954119 3.331327 4.431435 7.331145 6.412012 7.857585 6.995280 7.715399 1.100140 7.807638 8.238777 6.798850 9.884148 9.263447 9.067774 10.620190 7.659069 10.021826 10.201611 6.607215 3.678987 7.742376 6.106473 4.476008 8.603726 7.158152 0.000000 2.133396 7.037816 7.627416 6.538516 6.530235 5.174497 7.787859 5.185493 4.220319 8.116442 8.213465 5.301151 5.137671 2.868077 2.777758 4.095761 5.884863 5.441993 6.531712 6.127242 6.657845 1.107703 6.809661 7.365774 5.276205 8.679701 7.890562 7.522174 9.154068 6.379925 8.674110 9.010732 6.137725 2.383898 6.148560 5.364257 4.510291 7.209625 6.548528 1.805252 0.000000 2.133654 7.382750 6.849039 6.398213 6.528107 5.171502 7.766992 5.170186 4.205848 8.418587 8.569771 5.016688 5.131121 2.858517 2.773902 4.093363 5.797658 4.678377 6.239564 5.201277 5.982556 1.107663 6.367888 7.194935 5.623977 8.523688 7.826094 8.005592 9.462652 6.943692 9.220151 9.210878 6.134600 2.366615 6.363046 4.412526 4.510572 7.059777 5.357467 1.805525 1.807659 0.000000 9.159222 9.514668 1.015322 7.174712 8.628698 6.378422 7.315761 8.536108 7.333382 8.356073 9.616067 4.876443 9.656354 7.388813 8.657353 9.707581 4.075673 4.563394 2.674980 3.378395 2.107594 8.417279 6.907527 9.230469 6.665773 7.857890 6.389515 8.057031 8.729558 9.433460 10.414985 10.084704 10.604593 6.625062 4.781074 5.513168 10.672181 2.484701 3.705416 9.211790 8.186778 7.558619 0.000000 8.636318 9.533338 1.015332 7.070051 8.434127 6.375958 7.470316 8.218971 7.095671 8.709244 9.803433 4.873206 9.210834 7.068775 8.195670 9.196695 4.561507 4.070160 3.377809 2.671806 2.107373 7.960064 6.570817 8.901156 6.927811 7.894451 6.688695 8.550975 9.198317 9.543358 10.710941 10.166421 10.130417 6.381531 5.512134 4.775203 10.090337 3.709929 2.476407 8.702714 7.960999 6.976374 1.743609 0.000000 0.2978781 0.2356047 0.1430429 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= 256 256 257 257 257 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13785 LenP2D= 43737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.318452340620 -920.444781799573 -0.126329458953 -920.662884459272 -0.218102659700 -920.665909302624 -0.003024843352 -920.690022805870 -0.024113503246 -920.691226337589 -0.001203531719 -920.691272122544 -0.000045784955 -920.691292088031 -0.000019965487 -920.691076367883 0.000215720148 -920.691076217618 0.000000150264 -920.691076832891 -0.000000615273 -920.691076927013 -0.000000094122 -920.691076952702 -0.000000025689 -920.691076953601 -0.000000000899 -920.691076953816 -0.000000000216 -920.691076953841 -0.000000000025 -920.691076954 16 9.173460605558e+02 -5.708430885298e+03 2.087705266655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91547827e+00 4.52004873e-02 -2.69195971e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021059704 -0.029048981 0.005096232 0.015453465 -0.000722991 0.002176780 0.010212192 0.001872177 -0.001369467 -0.006706561 0.013841145 -0.000736019 -0.011674508 -0.013788486 0.004549308 0.000897615 -0.001164018 0.012030136 -0.000388297 0.001688042 0.003341469 0.001222791 0.009427948 0.002675625 0.006519089 0.003988521 0.001044176 -0.004574768 0.011447171 -0.000771016 0.001513849 0.008237148 -0.007940996 0.027217709 0.006971112 -0.008683377 0.004093323 -0.003489022 0.000066046 -0.011873549 0.012659674 -0.003530736 -0.005473923 0.011963666 -0.001102686 0.013011748 -0.011600911 0.004072009 -0.006040228 0.000094052 -0.003538578 -0.007372527 -0.004524483 0.008336079 0.000215966 0.004735932 -0.016420937 0.009697223 -0.002788193 0.014833004 -0.037354907 -0.006773811 0.003368104 -0.006965111 -0.017995235 -0.006107033 -0.003726576 -0.006437397 0.002812823 0.005639364 0.006731743 0.003341956 -0.002487449 0.005081400 -0.007126434 0.000424440 0.004896115 0.006157360 -0.007901955 -0.001179544 -0.000549033 0.000306405 -0.003423355 -0.007836441 -0.002903809 0.007886593 -0.002078427 0.002999509 -0.008663200 -0.007460068 0.005899513 0.002549627 -0.004528028 0.001201836 0.001842499 0.007095949 0.005852145 0.002071929 0.002742013 -0.004846439 -0.005035346 -0.001677781 0.003878391 0.002075171 -0.005226742 0.006016190 -0.000358012 0.003067012 0.001658973 -0.006396280 0.000212433 -0.005844485 0.000259892 -0.003914630 -0.003943052 -0.002160213 0.005440874 0.004130391 -0.005159396 0.001008802 -0.004571063 0.006276539 -0.005423721 -0.007665407 0.005363520 0.001464889 -0.003653084 -0.000251285 -0.000909967 -0.003154128 -0.001001459 0.001999039 0.037354907 0.008061661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.710422262307 -920.710639560434 -0.000217298127 -920.710639602396 -0.000000041962 -920.710539691148 0.000099911249 -920.710539091731 0.000000599417 -920.710540255248 -0.000001163517 -920.710540310989 -0.000000055740 -920.710540329864 -0.000000018876 -920.710540330306 -0.000000000442 -920.710540330567 -0.000000000261 -920.710540330540 0.000000000027 -920.710540331 11 9.159606907273e+02 -5.646832950216e+03 2.057806909784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783429 -14.004834 -13.966639 -9.954934 -9.945905 -9.943667 -9.916555 -9.907648 -9.901343 -9.900946 -9.896069 -9.896006 -9.894855 -9.894492 -9.894175 -9.894170 -9.894023 -9.892168 -9.890323 -9.890246 -9.883860 -9.883586 -0.958246 -0.836178 -0.821779 -0.775980 -0.756667 -0.724703 -0.696822 -0.677534 -0.666929 -0.661124 -0.654782 -0.617411 -0.606076 -0.565344 -0.552015 -0.543710 -0.541349 -0.515826 -0.505758 -0.483216 -0.471252 -0.469971 -0.458193 -0.434339 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2.696977 2.756664 2.988973 2.727549 2.645720 2.614964 2.904058 2.887857 2.744532 2.798164 2.681586 2.811788 2.785161 2.966983 3.005666 2.893203 2.926093 3.136500 2.967801 3.207112 2.989776 3.007410 3.269404 3.719012 5.334540 57.410775 57.406875 57.416433 57.392124 57.411182 57.407783 57.408439 57.407299 57.406431 57.395800 57.392117 57.394289 57.395012 57.399789 57.398435 57.401812 57.390031 57.382319 57.388517 80.070919 80.072529 105.841295 9.159606907273D+02 PT3931.700S 2017-05-24T22:48:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.234926 -0.230755 -0.705275 -0.143897 -0.402556 -0.481071 -0.471034 0.323250 0.330104 -0.423240 -0.490896 0.618464 -0.440463 -0.659393 0.341581 -0.377373 -0.507881 -0.408878 -0.436031 -0.447938 0.504565 -0.564499 0.252240 0.257525 0.246963 0.206000 0.228402 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0.09290 -0.23175 1.17438 0.81401 0.74981 0.56839 0.91413 0.91374 0.78743 0.19146 0.06913 0.23899 1.17426 0.81393 0.73888 0.58904 0.90890 0.91480 0.83087 0.19084 0.14290 0.28750 1.17448 0.81397 0.77490 0.32833 0.93713 0.75849 0.82766 -0.06925 -0.00893 0.14428 1.17434 0.81411 0.74760 0.55692 0.89176 0.92647 0.80883 0.13927 0.09679 0.21624 1.17440 0.81401 0.75083 0.56147 0.92006 0.79974 0.89056 0.09480 0.24973 0.21397 1.17438 0.81398 0.75023 0.56031 0.92649 0.80016 0.88657 0.09015 0.20989 0.18072 1.17431 0.81414 0.74133 0.54774 0.92220 0.83372 0.87891 0.17265 0.22574 0.11385 1.17431 0.81413 0.74248 0.54813 0.91308 0.83635 0.88452 0.11482 0.24955 0.15393 1.17444 0.81411 0.76779 0.32243 0.82935 0.81777 0.90714 -0.07524 0.08979 -0.13014 1.17435 0.81432 0.74825 0.68616 0.79097 0.92875 0.91534 0.10668 0.20520 0.16690 0.51707 0.23748 0.51829 0.23963 0.51324 0.25649 0.51402 0.28506 0.51398 0.26262 0.51419 0.28972 0.51330 0.28979 0.50472 0.23131 0.51667 0.26032 0.51499 0.28154 0.51552 0.22938 0.51376 0.21999 0.51717 0.25726 0.51539 0.24106 0.51191 0.24032 0.51577 0.27159 0.51570 0.27075 0.51336 0.24440 0.51206 0.26723 0.51183 0.26555 0.49616 0.20183 0.49607 0.20134 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267688 -0.277626 -0.696691 -0.130841 -0.353854 -0.423162 -0.460781 0.276958 0.285970 -0.394414 -0.456933 0.558362 -0.421480 -0.591903 0.318959 -0.372328 -0.469578 -0.392884 -0.424601 -0.431309 0.482555 -0.536908 0.245446 0.242073 0.230268 0.200915 0.223405 0.196091 0.196917 0.263972 0.223004 0.203470 0.255098 0.266246 0.225570 0.243556 0.247771 0.212643 0.213555 0.242238 0.220710 0.222620 0.302011 0.302597 0.00000 -1.93575160e+00 -2.42206649e-02 -3.12934437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9202 -0.0616 -0.7954 4.9844 -114.7953 -125.1881 -124.6868 7.0607 -0.7548 -1.1341 6.7614 -3.6314 -3.1301 7.0607 -0.7548 -1.1341 -210.9110 -34.3591 3.1295 -14.3407 -23.5199 19.5642 -7.0120 -3.2732 -18.4396 13.4387 -4046.5049 -3973.3841 -583.2235 11.2027 -1.2766 140.6655 138.7243 -17.3281 32.9208 -1708.9674 -895.3466 -775.8519 -112.1341 -5.9993 35.0382 0 -920.7105403 8.738E-9 3.132E-5 5.0269558,-2.6998275,-2.3271282,5.2494703,-0.5611527,-0.8432077 C01 [X(C19H22N2O1)] -1.9357516 -0.0242207 -0.3129344 @ -0.000065003 0.000009967 -0.000025198 0.000089380 -0.000064396 0.000009617 0.000054211 0.000013879 -0.000008273 -0.000042330 -0.000000928 -0.000049873 -0.000033660 -0.000070649 0.000024217 -0.000022408 0.000012723 0.000054412 0.000022530 -0.000001339 0.000015428 0.000054869 0.000037236 0.000021870 0.000005955 -0.000051745 -0.000033223 0.000007932 0.000017910 -0.000004355 -0.000043656 0.000118755 -0.000031064 0.000073524 -0.000045148 0.000049317 -0.000046346 0.000002356 -0.000011740 -0.000036553 0.000071641 0.000007101 0.000045898 -0.000032320 -0.000013035 0.000001409 0.000000180 -0.000001817 -0.000097079 0.000004832 0.000006523 -0.000023223 0.000009380 -0.000033360 0.000075792 0.000028530 -0.000030686 0.000007135 0.000008593 -0.000018727 -0.000055326 -0.000035363 0.000047512 0.000105933 -0.000012180 0.000042851 0.000011943 -0.000005225 0.000000794 0.000005297 0.000023479 -0.000008123 0.000004937 0.000006849 -0.000003226 -0.000001477 0.000001774 -0.000007331 -0.000005517 0.000004092 -0.000000554 0.000001048 -0.000006290 0.000007514 -0.000006897 -0.000007760 0.000003976 -0.000028572 -0.000007175 -0.000020524 -0.000004861 -0.000009077 0.000018685 -0.000007430 -0.000015489 0.000017419 0.000006699 -0.000005063 -0.000006838 0.000015511 -0.000017717 -0.000002461 0.000008621 0.000000636 -0.000002593 -0.000006622 -0.000001033 0.000006692 -0.000002056 0.000000657 -0.000005293 -0.000005868 -0.000004695 0.000005114 0.000003142 -0.000003630 0.000002849 -0.000004292 0.000013264 -0.000005105 -0.000022804 0.000011788 -0.000011108 -0.000024071 0.000008082 -0.000014840 -0.000007964 -0.000005112 0.000006812 -0.000007751 -0.000004270 0.000000646 272.2160999999998 AuxInfo=1/0/N:22,10,7,17,18,19,20,16,13,11,14,12,21,15,8,4,9,6,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:44ONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6s8;s7;s2s10;s6;s8;s9;s1s14;s13s15;s12;s12;s17;s18;s3s19s20;s1;s4;s5;s6;s7;s7;s10;s10;s2;s11;s11;s13;s14;s17;s18;s16;s19;s20;s22;s22;s22;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000055853 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,10,7,17,18,19,20,16,13,11,14,12,21,15,8,4,9,6,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:44ONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6s8;s7;s2s10;s6;s8;s9;s1s14;s13s15;s12;s12;s17;s18;s3s19s20;s1;s4;s5;s6;s7;s7;s10;s10;s2;s11;s11;s13;s14;s17;s18;s16;s19;s20;s22;s22;s22;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5540.inp" -scrdir="/scratch/" chk=000055853-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055853 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000171 0.000036 0.031130 0.007188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.3548094447 264 616 264 79 79 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 44 44 44 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 0 272.2160999999998 AuxInfo=1/0/N:22,10,7,17,18,19,20,16,13,11,14,12,21,15,8,4,9,6,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:44ONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6s8;s7;s2s10;s6;s8;s9;s1s14;s13s15;s12;s12;s17;s18;s3s19s20;s1;s4;s5;s6;s7;s7;s10;s10;s2;s11;s11;s13;s14;s17;s18;s16;s19;s20;s22;s22;s22;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.381484 0.000000 8.429113 8.968923 0.000000 6.116815 2.587119 6.563997 0.000000 5.727364 1.494830 7.977006 1.574636 0.000000 5.133372 3.282299 5.797112 1.575858 2.496423 0.000000 7.563361 2.986231 6.862624 1.545424 2.616478 2.643666 0.000000 4.217771 2.464224 7.822526 2.404708 1.521189 2.428017 3.801668 0.000000 3.750491 3.297743 6.650607 2.406368 2.415520 1.532457 3.813916 1.415587 0.000000 7.977657 2.529264 8.007276 2.579939 2.989120 3.351309 1.548114 4.208550 4.358569 0.000000 7.750195 1.482884 9.171859 2.962207 2.496461 3.896657 2.536529 3.784532 4.400936 1.550707 0.000000 5.587705 4.757915 4.275911 2.597187 3.856652 1.521918 3.348781 3.724246 2.599264 4.336156 5.191636 0.000000 3.691220 3.292398 8.895857 3.780835 2.648280 3.763105 5.150579 1.411207 2.450447 5.442047 4.743128 4.961273 0.000000 2.497626 4.533968 6.691414 3.776575 3.755773 2.644947 5.161723 2.461708 1.410196 5.672713 5.716255 3.196753 2.855623 0.000000 1.407446 5.021889 7.915943 4.759506 4.320437 3.896605 6.214072 2.814219 2.427502 6.634488 6.384093 4.570740 2.451707 1.418606 0.000000 2.383086 4.519370 8.933949 4.766320 3.896389 4.334876 6.213719 2.436051 2.815772 6.541273 5.978031 5.300944 1.410012 2.470241 1.420425 0.000000 6.584707 5.582586 3.740664 3.587667 4.939730 2.560845 3.826505 4.952901 3.796978 4.609847 5.752832 1.417284 6.217463 4.266936 5.683832 6.521259 0.000000 5.521927 5.637623 3.739790 3.299598 4.460138 2.566987 4.232305 4.152465 3.119197 5.453315 6.187160 1.420697 5.203668 3.441597 4.644097 5.403434 2.424463 0.000000 7.392374 6.948980 2.456247 4.788575 6.210485 3.865878 4.951425 6.184404 4.987277 5.848668 7.069630 2.471251 7.400887 5.264412 6.649748 7.598148 1.410036 2.815462 0.000000 6.450203 6.990517 2.455758 4.571908 5.829660 3.865962 5.272169 5.554271 4.483636 6.537739 7.427944 2.468757 6.560390 4.609691 5.773252 6.650212 2.810769 1.406934 2.445820 0.000000 7.349712 7.583705 1.398366 5.213336 6.608123 4.398824 5.597509 6.457594 5.287453 6.727734 7.835527 2.877549 7.569374 5.427598 6.707594 7.674325 2.458269 2.460669 1.423689 1.426325 0.000000 1.463731 7.232152 7.754633 6.637499 6.556910 5.407390 8.006617 5.124018 4.288485 8.475322 8.488980 5.516932 4.902445 2.880048 2.452746 3.724040 6.290431 5.404679 6.892482 6.082543 6.812714 0.000000 6.246832 3.473434 6.198988 1.109831 2.176150 2.164164 2.170667 2.788798 2.788662 3.503704 3.864954 2.677453 4.026896 4.016222 4.940789 4.950522 3.813057 2.882874 4.790137 4.079349 4.918000 6.754584 0.000000 6.330536 2.108500 8.529700 2.216541 1.108422 3.428233 3.051209 2.206503 3.292293 3.548446 2.865058 4.625568 2.961186 4.558055 4.949188 4.309186 5.763034 5.002543 6.946769 6.321665 7.207178 7.266379 2.387288 0.000000 5.509317 3.187007 6.228018 2.200562 2.919607 1.112100 2.770463 2.969289 2.156807 2.978695 3.636003 2.138683 4.242121 3.100377 4.330504 4.791986 2.611816 3.442907 4.018157 4.602969 4.854866 5.714470 3.068160 3.969737 0.000000 8.273303 3.431437 7.372607 2.172614 2.985488 3.556300 1.109780 4.332015 4.573315 2.168135 2.823918 4.167682 5.581527 5.948025 6.901070 6.751344 4.709211 4.803731 5.694326 5.772128 6.183252 8.804411 2.382600 3.012908 3.837347 0.000000 7.911809 3.980202 6.021685 2.180393 3.553029 2.794639 1.107901 4.522735 4.212634 2.201612 3.508497 2.996709 5.921336 5.431944 6.635381 6.844514 3.130716 3.914145 4.102082 4.730873 4.827778 8.163873 2.586112 4.048332 2.869035 1.775463 0.000000 7.629690 2.809920 7.776048 2.913659 3.374525 3.131930 2.200010 4.277831 4.167645 1.109622 2.181233 4.089810 5.508777 5.336100 6.363457 6.439536 4.170250 5.375791 5.460246 6.433671 6.490362 8.005242 3.947901 4.177096 2.421231 3.094890 2.522018 0.000000 9.078662 3.479488 8.468634 3.528830 4.003852 4.346171 2.188991 5.294151 5.444125 1.108020 2.198112 5.149620 6.511199 6.752359 7.739645 7.639462 5.224850 6.252624 6.340021 7.216203 7.273038 9.543036 4.320066 4.407352 3.943267 2.458083 2.561745 1.781696 0.000000 5.908687 1.030457 8.929627 2.986895 2.094710 3.173102 3.473047 2.503647 3.070892 2.859801 2.096074 4.675818 3.259291 4.131220 4.620788 4.263807 5.403636 5.676155 6.807007 7.023684 7.535510 6.690252 3.972113 2.949287 2.827352 4.145679 4.308386 2.727114 3.845762 0.000000 8.284321 2.110184 10.029601 3.992548 3.431591 4.727375 3.509100 4.546682 5.159062 2.204800 1.105901 6.045922 5.353542 6.378275 6.971590 6.531622 6.485302 7.133743 7.822339 8.369913 8.695675 9.032860 4.944779 3.818039 4.269785 3.822437 4.371470 2.522898 2.547067 2.383287 0.000000 8.366409 2.109632 9.600053 3.299901 2.777123 4.541651 2.785332 4.221693 5.013303 2.182079 1.109494 5.757459 5.093186 6.376123 6.974276 6.431868 6.402088 6.589461 7.647962 7.804755 8.296583 9.185171 3.961136 2.702966 4.486573 2.617851 3.817689 3.093847 2.519446 2.980269 1.782205 0.000000 4.558632 3.379375 9.834084 4.318627 2.936930 4.608907 5.551852 2.182086 3.446087 5.739694 4.785209 5.872303 1.095375 3.950969 3.445244 2.176064 7.130272 6.106826 8.337065 7.468825 8.505941 5.864606 4.540138 2.916953 5.052196 5.821040 6.444885 5.946669 6.743787 3.527698 5.323053 4.961295 0.000000 2.797659 5.339624 5.977513 4.292920 4.587273 2.910350 5.551211 3.448662 2.173637 6.108064 6.384010 2.983155 3.949822 1.094350 2.202253 3.471018 3.813910 3.193531 4.636412 4.131231 4.789429 2.585648 4.500969 5.438549 3.260100 6.410470 5.611124 5.650673 7.136388 4.878443 7.034359 7.102451 5.045173 0.000000 6.957110 5.354303 4.619488 3.756731 5.006684 2.762414 3.725588 5.144187 4.069577 4.152038 5.374692 2.175358 6.431513 4.622609 6.022943 6.802038 1.098033 3.423423 2.166221 3.908754 3.445718 6.700543 4.254261 5.916644 2.356314 4.713609 3.039551 3.518561 4.691016 5.073372 5.962051 6.135049 7.304498 4.229055 0.000000 5.033937 5.455982 4.618359 3.250959 4.123509 2.770857 4.443178 3.662555 2.856436 5.694481 6.177915 2.177694 4.542656 3.155879 4.127154 4.732389 3.422027 1.097172 3.912577 2.165247 3.448565 5.129896 2.640003 4.513496 3.812764 4.883633 4.373092 5.741051 6.566397 5.578894 7.165236 6.481275 5.395342 3.174259 4.335114 0.000000 2.549626 5.354442 9.879637 5.805887 4.825790 5.429004 7.241624 3.440766 3.909492 7.521109 6.833747 6.371696 2.192436 3.445775 2.165064 1.094297 7.590443 6.397102 8.636324 7.594776 8.657949 4.010400 5.950460 5.109728 5.863299 7.727400 7.910764 7.436448 8.608777 5.104884 7.317052 7.235280 2.533644 4.357533 7.874502 5.667165 0.000000 8.263858 7.675139 2.697905 5.644780 7.075759 4.737199 5.596838 7.117063 5.916692 6.336434 7.663052 3.459434 8.353282 6.175363 7.567982 8.547932 2.177168 3.912726 1.097302 3.443972 2.185538 7.673317 5.736720 7.844411 4.694658 6.349055 4.654229 5.862233 6.695065 7.484271 8.328447 8.279749 9.287722 5.490508 2.490325 5.009850 9.587151 0.000000 6.715591 7.745276 2.693118 5.318146 6.476400 4.739973 6.098705 6.125461 5.152102 7.442305 8.247592 3.458125 6.994920 5.162438 6.157839 7.004281 3.908280 2.173968 3.442620 1.097539 2.186246 6.339429 4.659395 6.841825 5.571823 6.475420 5.619097 7.417509 8.124880 7.835866 9.230819 8.539390 7.866337 4.720005 5.006274 2.489848 7.865027 4.355170 0.000000 2.048635 8.218280 8.560853 7.715154 7.569778 6.505979 9.098411 6.103058 5.355357 9.548429 9.510981 6.592399 5.724028 3.954119 3.331327 4.431435 7.331145 6.412012 7.857584 6.995280 7.715399 1.100140 7.807638 8.238777 6.798850 9.884148 9.263446 9.067773 10.620190 7.659069 10.021826 10.201611 6.607214 3.678987 7.742377 6.106473 4.476009 8.603726 7.158152 0.000000 2.133396 7.037816 7.627416 6.538516 6.530235 5.174497 7.787859 5.185492 4.220318 8.116442 8.213465 5.301150 5.137671 2.868076 2.777757 4.095761 5.884863 5.441993 6.531712 6.127242 6.657846 1.107702 6.809660 7.365774 5.276205 8.679700 7.890561 7.522174 9.154068 6.379924 8.674110 9.010732 6.137724 2.383897 6.148561 5.364256 4.510291 7.209625 6.548527 1.805251 0.000000 2.133654 7.382750 6.849039 6.398213 6.528108 5.171502 7.766992 5.170186 4.205848 8.418587 8.569772 5.016688 5.131121 2.858517 2.773902 4.093363 5.797658 4.678377 6.239564 5.201277 5.982556 1.107663 6.367888 7.194935 5.623978 8.523688 7.826093 8.005592 9.462652 6.943692 9.220150 9.210878 6.134600 2.366615 6.363046 4.412526 4.510572 7.059777 5.357467 1.805525 1.807659 0.000000 9.159222 9.514667 1.015322 7.174712 8.628698 6.378422 7.315760 8.536107 7.333382 8.356073 9.616066 4.876444 9.656354 7.388814 8.657353 9.707581 4.075673 4.563394 2.674980 3.378395 2.107594 8.417279 6.907526 9.230468 6.665773 7.857890 6.389514 8.057032 8.729558 9.433460 10.414985 10.084704 10.604593 6.625062 4.781074 5.513168 10.672181 2.484700 3.705416 9.211790 8.186778 7.558619 0.000000 8.636318 9.533338 1.015333 7.070052 8.434128 6.375959 7.470317 8.218971 7.095671 8.709244 9.803434 4.873207 9.210834 7.068775 8.195671 9.196695 4.561507 4.070161 3.377809 2.671806 2.107373 7.960064 6.570817 8.901156 6.927812 7.894452 6.688695 8.550976 9.198318 9.543358 10.710941 10.166421 10.130417 6.381531 5.512134 4.775203 10.090338 3.709929 2.476408 8.702714 7.960999 6.976374 1.743609 0.000000 C19H22N2O 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 0 272.2160999999998 AuxInfo=1/0/N:22,10,7,17,18,19,20,16,13,11,14,12,21,15,8,4,9,6,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:44ONNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6s8;s7;s2s10;s6;s8;s9;s1s14;s13s15;s12;s12;s17;s18;s3s19s20;s1;s4;s5;s6;s7;s7;s10;s10;s2;s11;s11;s13;s14;s17;s18;s16;s19;s20;s22;s22;s22;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2978781 0.2356047 0.1430429 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= 15576 NPrTT= 79134 LenC2= 13785 LenP2D= 43737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.368993048828 -920.480803165022 -0.111810116194 -920.680459142279 -0.199655977256 -920.683356496468 -0.002897354189 -920.709084546754 -0.025728050286 -920.710584097512 -0.001499550758 -920.710653361032 -0.000069263520 -920.710675549276 -0.000022188244 -920.710552653891 0.000122895385 -920.710552308204 0.000000345687 -920.710553148465 -0.000000840261 -920.710553246836 -0.000000098370 -920.710553275633 -0.000000028798 -920.710553276689 -0.000000001055 -920.710553276961 -0.000000000272 -920.710553276913 0.000000000048 -920.710553277 16 9.159606452309e+02 -5.646832873014e+03 2.057806865061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135256. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.81D+02 1.14D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.15D+02 2.27D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.62D-01 4.94D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.45D-04 1.92D-03. 82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.71D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.88D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.75D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 618 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.714 -7.517 238.202 -13.040 -9.000 157.340 473.406 -14.370 395.273 -40.857 -27.649 312.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4949S 2017-05-24T23:09:53.000+02:00 -18.78343 -14.00483 -13.96664 -9.95493 -9.94591 -9.94367 -9.91655 -9.90765 -9.90134 -9.90095 -9.89607 -9.89601 -9.89486 -9.89449 -9.89418 -9.89417 -9.89402 -9.89217 -9.89032 -9.89025 -9.88386 -9.88359 -0.95824 -0.83618 -0.82178 -0.77598 -0.75667 -0.72470 -0.69682 -0.67753 -0.66693 -0.66112 -0.65478 -0.61741 -0.60608 -0.56534 -0.55202 -0.54371 -0.54135 -0.51583 -0.50576 -0.48322 -0.47125 -0.46997 -0.45819 -0.43434 -0.43307 -0.41222 -0.40459 -0.39932 -0.39418 -0.38884 -0.38587 -0.38003 -0.37476 -0.36959 -0.36476 -0.35851 -0.34551 -0.33805 -0.33490 -0.33028 -0.32049 -0.31214 -0.30581 -0.29681 -0.29295 -0.28975 -0.28102 -0.27524 -0.27072 -0.26732 -0.25695 -0.24988 -0.21823 -0.21225 -0.18108 -0.16579 -0.15316 -0.03166 -0.02780 -0.01600 -0.01120 0.05206 0.05841 0.07739 0.09075 0.09340 0.09818 0.10173 0.10565 0.10811 0.10985 0.11894 0.12340 0.12526 0.12914 0.13746 0.15108 0.15286 0.15563 0.16085 0.16369 0.17097 0.17257 0.17632 0.17854 0.18056 0.18906 0.19120 0.19724 0.19839 0.20298 0.21024 0.21916 0.22375 0.23031 0.23331 0.23756 0.24262 0.25248 0.25651 0.26010 0.27309 0.28316 0.28609 0.29372 0.29558 0.29966 0.30077 0.30288 0.30942 0.31139 0.31643 0.31889 0.33224 0.33791 0.34412 0.35577 0.35688 0.35874 0.36694 0.36963 0.37559 0.38071 0.38882 0.39142 0.39481 0.40299 0.40815 0.41359 0.41645 0.42084 0.42769 0.43005 0.43425 0.44171 0.44431 0.45109 0.45923 0.46381 0.46877 0.47364 0.48792 0.49286 0.49922 0.50522 0.51372 0.52516 0.53824 0.54465 0.55785 0.57172 0.58463 0.59176 0.59611 0.61857 0.62130 0.63397 0.63809 0.65611 0.66182 0.66967 0.68489 0.69711 0.71839 0.73132 0.73989 0.75448 0.78061 0.79218 0.80023 0.80590 0.81606 0.82414 0.83670 0.86365 0.87759 0.90187 0.90525 0.91343 0.92729 0.94625 0.95190 0.96222 0.97864 0.99255 0.99883 1.00391 1.02809 1.03254 1.04179 1.05482 1.06355 1.07582 1.08258 1.09057 1.09547 1.10746 1.13045 1.13443 1.13700 1.15088 1.17615 1.18713 1.20020 1.20352 1.21861 1.23743 1.26999 1.27497 1.32244 1.37298 1.40022 1.41550 1.42552 1.47609 1.48781 1.49637 1.60137 1.63499 1.80870 22.30465 22.40185 22.51428 22.51982 22.55262 22.56826 22.58996 22.60751 22.61922 22.64539 22.66232 22.69597 22.71492 22.72240 22.73027 22.74718 22.77793 22.79814 22.82991 31.49605 31.54917 41.57076 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267688 -0.277622 -0.696690 -0.130890 -0.353807 -0.423166 -0.460771 0.276897 0.286047 -0.394390 -0.456939 0.558355 -0.421459 -0.591916 0.318919 -0.372326 -0.469575 -0.392897 -0.424564 -0.431342 0.482548 -0.536903 0.245447 0.242060 0.230264 0.200913 0.223409 0.196079 0.196914 0.263971 0.223008 0.203465 0.255101 0.266248 0.225583 0.243560 0.247775 0.212641 0.213567 0.242236 0.220711 0.222619 0.302011 0.302597 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 O N N C C C C C C C C C C C C C C C C C C C -0.267688 -0.013651 -0.092083 0.114557 -0.111747 -0.192903 -0.036449 0.276897 0.286047 -0.001397 -0.030466 0.558355 -0.166358 -0.325668 0.318919 -0.124551 -0.243992 -0.149337 -0.211923 -0.217775 0.482548 0.148664 0.00000 -1.93328980e+00 3.32246577e-02 3.26895568e-01 2.71713681e+02 -7.51664347e+00 2.38202247e+02 -1.30398563e+01 -9.00017360e+00 1.57339521e+02 -8.4810 -6.1315 -0.0008 -0.0006 -0.0005 3.2416 32.0169 40.0539 44.8718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9654 40.0381 44.8622 67.0338 83.8746 113.5165 134.5801 152.4195 175.9018 186.7829 212.1459 223.4200 258.2374 284.3552 309.7164 322.9339 345.7392 350.1405 362.2635 376.8066 402.2411 411.4671 435.3904 442.5077 454.9927 473.7802 504.2666 528.6946 541.1009 576.0310 578.7732 620.8355 635.5444 658.7607 668.9242 723.6919 731.8518 753.7807 805.4573 811.8839 817.1110 821.8881 832.4004 833.5608 850.5960 862.0993 867.9576 873.7396 912.8568 924.2722 939.3765 957.1108 957.5499 969.0678 983.7691 994.1792 1001.9210 1015.8148 1043.1347 1076.3150 1081.7486 1110.5672 1113.0522 1122.0959 1127.6254 1145.6804 1157.4037 1169.7622 1187.9528 1188.3630 1205.7262 1208.2854 1212.1050 1222.8135 1250.7574 1251.7334 1276.2468 1293.9692 1301.4556 1311.7265 1316.3797 1324.1200 1331.4147 1336.1305 1343.5219 1354.6154 1384.2792 1386.6920 1418.8509 1434.5906 1437.8088 1443.9837 1451.6850 1465.1178 1465.2990 1469.9648 1471.9347 1484.8001 1518.4258 1579.3335 1593.7085 1615.9900 1631.2627 1643.3098 2939.1646 2957.3100 2960.2475 2966.0388 2967.8968 2970.7471 2987.1242 3016.5519 3028.8390 3043.6183 3043.7696 3104.2222 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