Gaussian 09 GINC-KIMIK2069 CBGUSER 000213906 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,8,7,3,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5s7;s6;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s3;s4;s5;s5;s6;s10;s11;s2;s2;s1;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30861.inp" -scrdir="/scratch/" chk=000213906.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213906 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 28 6 26 27 4 5 6 19 7 20 8 21 22 9 23 8 10 11 14 15 12 24 13 25 13 29 30 16 31 17 32 18 33 18 34 35 1.43 0.9811 1.4867 1.0226 1.0138 1.5671 1.5531 1.5527 1.1139 1.5102 1.1117 1.5007 1.1072 1.1055 1.5218 1.1251 1.4132 1.3874 1.3897 1.4027 1.4027 1.4051 1.0887 1.4049 1.0865 1.3966 1.0883 1.0896 1.3977 1.0885 1.3977 1.0875 1.3983 1.0888 1.3983 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 26 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 8 8 21 2 2 2 3 3 9 4 4 8 5 5 7 6 6 14 7 7 12 8 8 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 26 27 27 5 6 19 6 19 19 3 7 20 7 20 20 8 21 22 21 22 22 3 9 23 9 23 23 8 10 10 7 11 11 14 15 15 12 24 24 13 25 25 13 29 29 12 30 30 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 111.0431 110.2593 111.7629 107.6937 106.4865 113.7281 107.3264 111.7699 108.5101 108.8122 113.3104 111.6159 101.9541 105.1259 111.7846 113.314 105.7155 112.0077 110.9147 111.0213 111.8677 105.4407 114.2995 108.5868 106.1841 110.0967 108.1247 109.4048 110.9865 128.0505 120.9622 111.3289 128.1017 120.5691 119.2742 121.2272 119.4984 118.5082 120.8099 120.6814 118.4431 121.1063 120.4506 120.5666 119.5148 119.9186 120.9504 119.309 119.7406 120.1695 120.1599 119.6647 120.1433 120.2879 119.5675 120.21 119.8226 119.9667 120.2367 119.827 119.9361 119.7407 120.1316 120.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 26 26 26 27 27 27 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 1 1 3 3 20 20 3 3 21 21 22 22 2 2 3 3 23 23 4 4 10 10 4 4 8 8 5 5 7 7 6 6 15 15 6 6 14 14 7 7 24 24 8 8 25 25 10 10 29 29 9 9 31 31 9 9 32 32 14 14 33 33 15 15 34 34 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 7 20 3 9 23 3 9 23 1 7 20 1 7 20 1 7 20 8 21 22 8 21 22 8 21 22 2 9 23 2 9 23 2 9 23 8 10 8 10 8 10 7 11 7 11 7 11 14 15 14 15 14 15 5 11 5 11 12 24 12 24 13 25 13 25 16 31 16 31 17 32 17 32 13 29 13 29 12 30 12 30 11 30 11 30 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 -71.7864 46.6618 167.9296 60.0578 -176.6036 -59.0496 -59.6902 63.6483 -178.7977 116.4474 -5.6926 -129.0276 -7.0973 -129.2373 107.4277 -127.5028 110.3572 -12.9778 5.8015 -115.2402 127.2513 130.5567 9.515 -107.9935 -109.4513 129.507 11.9985 -57.6829 179.797 60.3239 -178.3029 59.1769 -60.2962 61.8825 -60.6376 179.8892 -119.6889 59.985 3.5431 -176.7831 125.8943 -54.4319 -3.826 176.4086 117.8537 -61.9117 -124.6579 55.5767 113.6514 -66.2065 -120.5218 59.6203 -1.8306 178.3115 0.154 179.9396 -179.5465 0.2391 -179.8054 -0.0468 -0.1605 179.598 179.6153 -0.3682 -0.1309 179.8856 179.7577 -1.1311 -0.382 178.7292 -179.8347 0.5864 0.3078 -179.2711 -0.0183 -179.9776 -179.7772 0.2635 -0.0474 179.9679 179.9363 -0.0484 0.1237 -179.8917 -179.9172 0.0675 0.1158 179.8129 -178.9998 0.6973 0.033 -179.7867 179.6149 -0.2048 0.2265 179.9063 -179.4702 0.2096 -0.3008 -179.9806 179.5187 -0.1611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 10153 NPrTT= 51789 LenC2= 9197 LenP2D= 30350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.41D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00087075 0.00000027 0.00000011 0.00000000 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 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 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 2.81763 1.87333 2.79557 1.93779 1.93522 2.96844 2.95326 2.94752 2.09547 2.87113 2.08224 2.87577 2.09834 2.08667 2.89638 2.09459 2.68214 2.66623 2.66641 2.67804 2.68206 2.67398 2.07099 2.67628 2.07165 2.67925 2.07067 2.07141 2.66958 2.07268 2.67087 2.07324 2.67255 2.07121 2.67156 2.07146 2.07094 1.89690 1.96593 2.00623 1.99749 1.84698 1.98371 1.84402 1.99607 1.88417 1.90055 1.99245 1.95012 1.78111 1.80835 1.95434 1.98436 1.81329 1.93751 1.95532 1.93531 1.97111 1.85354 1.99592 1.90871 1.84989 1.96042 1.86419 1.87712 1.93421 2.23561 2.11270 1.93364 2.25428 2.09524 2.09680 2.12129 2.06444 2.07454 2.10300 2.10565 2.07856 2.10707 2.09754 2.09875 2.09481 2.08962 2.10655 2.09008 2.08655 2.11321 2.07793 2.09198 2.11070 2.09527 2.07722 2.09600 2.09282 2.09436 2.09726 2.09213 2.09379 2.08473 2.09932 2.09914 -1.31410 0.73072 2.85713 1.05421 -3.01339 -0.99456 -1.27613 0.93945 2.95829 1.74351 -0.38138 -2.52688 -0.46124 -2.58613 1.55155 -2.54403 1.61427 -0.53123 0.36953 -1.71153 2.50267 2.56673 0.48568 -1.58330 -1.59829 2.60384 0.53486 -0.88762 -3.07628 1.15294 -3.01142 1.08311 -0.97086 1.16265 -1.02601 -3.07998 -1.89762 1.20453 0.25535 -2.92569 2.38090 -0.80013 -0.22230 2.92719 1.86025 -1.27344 -2.34496 0.80454 1.70673 -1.39557 -2.34092 0.83997 -0.29464 2.88625 -0.02228 3.11223 -3.12765 0.00687 -3.10684 0.03381 -0.00828 3.13237 3.13238 -0.01336 -0.00067 3.13676 -3.10805 0.02089 -0.00449 3.12445 3.10069 -0.04167 -0.00231 3.13852 0.00361 -3.13349 -3.13703 0.00905 -0.00393 3.13540 -3.14139 -0.00206 0.00247 -3.13687 3.13958 0.00025 0.00644 -3.13885 -3.12239 0.01550 0.00717 -3.13813 -3.13366 0.00422 -0.00152 3.13990 -3.13941 0.00201 -0.00520 3.13657 3.14011 -0.00130 0.00010 -0.00002 -0.00013 -0.00003 -0.00007 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00007 0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00035 -0.00029 -0.00024 0.00033 -0.00013 0.00022 -0.00009 -0.00011 0.00010 -0.00019 -0.00016 -0.00002 -0.00013 0.00010 -0.00016 -0.00002 -0.00002 -0.00007 0.00005 0.00002 -0.00004 0.00001 -0.00004 -0.00007 -0.00003 -0.00003 -0.00003 -0.00002 -0.00010 0.00000 -0.00009 -0.00003 0.00002 -0.00005 -0.00003 0.00039 -0.00020 -0.00022 0.00018 0.00005 0.00024 -0.00003 -0.00024 0.00021 -0.00021 0.00033 0.00006 -0.00005 -0.00026 -0.00007 0.00001 -0.00006 0.00009 -0.00006 0.00004 -0.00006 0.00006 0.00018 0.00002 0.00015 -0.00042 0.00009 0.00001 0.00014 -0.00017 0.00003 0.00005 -0.00004 -0.00001 0.00022 -0.00019 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00005 -0.00001 -0.00010 0.00011 -0.00002 -0.00009 0.00010 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00005 0.00010 0.00003 0.00004 0.00026 -0.00015 -0.00005 0.00042 0.00001 0.00011 -0.00008 -0.00017 0.00003 0.00003 -0.00006 0.00013 0.00016 0.00008 0.00027 0.00017 0.00013 0.00003 0.00036 0.00031 0.00022 0.00009 0.00004 -0.00005 -0.00031 -0.00013 0.00004 -0.00038 -0.00020 -0.00003 -0.00034 -0.00016 0.00001 -0.00015 -0.00016 0.00012 0.00011 -0.00013 -0.00015 -0.00010 -0.00017 -0.00001 -0.00008 0.00005 -0.00002 0.00009 -0.00009 0.00003 -0.00016 -0.00010 -0.00028 -0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00006 -0.00002 -0.00007 0.00006 0.00008 -0.00002 0.00000 -0.00003 -0.00010 0.00014 0.00008 0.00008 0.00003 -0.00011 -0.00016 0.00000 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-0.00003 -0.00034 -0.00016 0.00001 -0.00015 -0.00016 0.00012 0.00011 -0.00013 -0.00015 -0.00010 -0.00017 -0.00001 -0.00008 0.00005 -0.00002 0.00009 -0.00009 0.00003 -0.00016 -0.00010 -0.00028 -0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00006 -0.00002 -0.00007 0.00006 0.00008 -0.00002 0.00000 -0.00003 -0.00010 0.00014 0.00008 0.00008 0.00003 -0.00011 -0.00016 0.00000 -0.00001 0.00006 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00003 -0.00007 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00007 -0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00002 0.00005 0.00001 2.81763 1.87340 2.79522 1.93750 1.93498 2.96877 2.95313 2.94774 2.09538 2.87102 2.08234 2.87558 2.09819 2.08664 2.89626 2.09469 2.68198 2.66621 2.66639 2.67797 2.68211 2.67401 2.07094 2.67629 2.07161 2.67919 2.07065 2.07138 2.66954 2.07266 2.67077 2.07324 2.67246 2.07118 2.67158 2.07141 2.07091 1.89729 1.96573 2.00602 1.99767 1.84703 1.98395 1.84399 1.99583 1.88438 1.90034 1.99278 1.95018 1.78106 1.80810 1.95428 1.98436 1.81322 1.93759 1.95526 1.93535 1.97106 1.85360 1.99610 1.90874 1.85003 1.95999 1.86428 1.87713 1.93435 2.23544 2.11273 1.93369 2.25423 2.09523 2.09703 2.12111 2.06441 2.07453 2.10304 2.10561 2.07858 2.10711 2.09749 2.09873 2.09472 2.08973 2.10653 2.09000 2.08665 2.11323 2.07791 2.09197 2.11070 2.09528 2.07720 2.09601 2.09282 2.09435 2.09727 2.09210 2.09381 2.08471 2.09928 2.09919 -1.31400 0.73075 2.85717 1.05446 -3.01354 -0.99461 -1.27572 0.93946 2.95839 1.74343 -0.38155 -2.52685 -0.46121 -2.58619 1.55168 -2.54386 1.61435 -0.53096 0.36970 -1.71140 2.50271 2.56709 0.48599 -1.58309 -1.59820 2.60388 0.53481 -0.88793 -3.07641 1.15297 -3.01180 1.08291 -0.97089 1.16231 -1.02617 -3.07997 -1.89777 1.20437 0.25546 -2.92558 2.38077 -0.80028 -0.22240 2.92703 1.86024 -1.27352 -2.34491 0.80452 1.70682 -1.39565 -2.34089 0.83982 -0.29474 2.88597 -0.02233 3.11224 -3.12768 0.00690 -3.10685 0.03375 -0.00830 3.13230 3.13244 -0.01329 -0.00069 3.13676 -3.10808 0.02079 -0.00435 3.12452 3.10077 -0.04164 -0.00242 3.13836 0.00361 -3.13350 -3.13698 0.00910 -0.00393 3.13539 -3.14141 -0.00209 0.00247 -3.13685 3.13960 0.00028 0.00637 -3.13890 -3.12240 0.01551 0.00719 -3.13811 -3.13360 0.00429 -0.00155 3.13990 -3.13946 0.00200 -0.00514 3.13659 3.14016 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000020 0.003569 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.180209e-06 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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 28 6 26 27 4 5 6 19 7 20 8 21 22 9 23 8 10 11 14 15 12 24 13 25 13 29 30 16 31 17 32 18 33 18 34 35 1.491 0.9913 1.4793 1.0254 1.0241 1.5708 1.5628 1.5598 1.1089 1.5193 1.1019 1.5218 1.1104 1.1042 1.5327 1.1084 1.4193 1.4109 1.411 1.4172 1.4193 1.415 1.0959 1.4162 1.0963 1.4178 1.0958 1.0961 1.4127 1.0968 1.4134 1.0971 1.4143 1.096 1.4137 1.0962 1.0959 -DE/DX = 0.0001|-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 = 0.0001|-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 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 4 6 6 26 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 8 8 21 2 2 2 3 3 9 4 4 8 5 5 7 6 6 14 7 7 12 8 8 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 26 27 27 5 6 19 6 19 19 3 7 20 7 20 20 8 21 22 21 22 22 3 9 23 9 23 23 8 10 10 7 11 11 14 15 15 12 24 24 13 25 25 13 29 29 12 30 30 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 108.6841 112.6393 114.9487 114.4477 105.8244 113.6583 105.6544 114.3662 107.9551 108.8935 114.159 111.7335 102.0503 103.6111 111.9757 113.6952 103.8936 111.0109 112.0315 110.8852 112.9364 106.2003 114.3576 109.3613 105.9906 112.3235 106.8103 107.5511 110.8219 128.091 121.0488 110.7896 129.1605 120.0484 120.1378 121.5412 118.2839 118.8625 120.4929 120.6446 119.0929 120.7262 120.1805 120.2493 120.0239 119.7264 120.6964 119.753 119.5504 121.078 119.0564 119.8617 120.934 120.0499 119.0161 120.0919 119.9096 119.9982 120.1644 119.87 119.9653 119.446 120.2821 120.2719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 26 26 26 27 27 27 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 1 1 3 3 20 20 3 3 21 21 22 22 2 2 3 3 23 23 4 4 10 10 4 4 8 8 5 5 7 7 6 6 15 15 6 6 14 14 7 7 24 24 8 8 25 25 10 10 29 29 9 9 31 31 9 9 32 32 14 14 33 33 15 15 34 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 7 20 3 9 23 3 9 23 1 7 20 1 7 20 1 7 20 8 21 22 8 21 22 8 21 22 2 9 23 2 9 23 2 9 23 8 10 8 10 8 10 7 11 7 11 7 11 14 15 14 15 14 15 5 11 5 11 12 24 12 24 13 25 13 25 16 31 16 31 17 32 17 32 13 29 13 29 12 30 12 30 11 30 11 30 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -75.2922 41.867 163.7015 60.4016 -172.6547 -56.984 -73.1171 53.8266 169.4973 99.8959 -21.8513 -144.7795 -26.4272 -148.1745 88.8973 -145.7619 92.4908 -30.4374 21.1722 -98.0633 143.3926 147.0631 27.8275 -90.7166 -91.5752 149.1892 30.6451 -50.8568 -176.2578 66.0584 -172.5415 62.0575 -55.6263 66.6149 -58.7861 -176.4699 -108.7258 69.0145 14.6302 -167.6295 136.4155 -45.8442 -12.737 167.7158 106.5844 -72.9628 -134.3561 46.0967 97.7882 -79.96 -134.1247 48.127 -16.8816 165.3701 -1.2768 178.3176 -179.201 0.3934 -178.0087 1.937 -0.4741 179.4716 179.4724 -0.7657 -0.0386 179.7233 -178.0781 1.1968 -0.2573 179.0176 177.6564 -2.3874 -0.1322 179.8239 0.2069 -179.5358 -179.7387 0.5186 -0.2253 179.6452 -179.9885 -0.118 0.1414 -179.7293 179.8848 0.0141 0.3692 -179.8429 -178.8999 0.888 0.411 -179.8017 -179.5456 0.2417 -0.0871 179.9027 -179.8748 0.115 -0.2978 179.7124 179.9151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 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0.81398 0.72631 0.66024 0.87411 0.80151 0.90661 0.11497 0.09204 0.25673 1.17435 0.81377 0.75621 0.39635 0.92607 0.90568 0.78261 -0.07173 -0.10915 0.23055 1.17439 0.81379 0.75923 0.38752 0.91250 0.92982 0.75439 -0.06673 -0.14865 0.20547 1.17438 0.81386 0.76067 0.36150 0.85870 0.82272 0.91269 -0.05899 0.03304 -0.30269 1.17435 0.81401 0.75305 0.53317 0.92910 0.94629 0.75713 0.05980 0.18837 0.23350 1.17433 0.81403 0.75074 0.53855 0.92374 0.94478 0.77112 0.06080 0.18856 0.24185 1.17438 0.81415 0.75510 0.51163 0.94200 0.91572 0.76484 0.15695 -0.04220 0.24428 1.17440 0.81413 0.75708 0.51150 0.92678 0.93508 0.75476 0.03930 0.07584 0.24108 1.17436 0.81401 0.75320 0.54244 0.87637 0.83082 0.92401 0.16814 0.18590 0.20525 1.17433 0.81401 0.75090 0.52471 0.88026 0.83849 0.92136 0.11574 0.22169 0.15138 1.17439 0.81411 0.75565 0.51389 0.86976 0.82911 0.92276 0.08441 0.19318 0.07721 1.17438 0.81409 0.75471 0.52059 0.87211 0.82294 0.92717 0.10715 0.13539 0.12659 1.17438 0.81414 0.75482 0.52326 0.88311 0.83361 0.90638 0.17796 0.18748 -0.00759 0.51674 0.24048 0.51635 0.24242 0.51167 0.24245 0.51151 0.24825 0.51333 0.28526 0.51806 0.22024 0.52007 0.22920 0.49747 0.19660 0.51250 0.24458 0.49063 0.16616 0.51934 0.24840 0.51918 0.25078 0.52043 0.24165 0.52191 0.24994 0.51991 0.25232 0.51998 0.25334 0.51970 0.24926 1.2307 2.0461 -0.8185 2.5240 -102.6314 -108.4136 -100.8983 -5.0218 5.3762 6.2369 1.3497 -4.4325 3.0828 -5.0218 5.3762 6.2369 36.7685 28.2088 7.0050 13.9064 42.2879 -10.8328 -20.5491 -5.7053 -12.4590 -11.9500 -5189.4387 -1283.0229 -405.6304 -129.2520 136.6209 57.4950 58.7560 73.0608 12.4047 -1103.6434 -1010.7603 -281.5195 52.0996 28.8893 -31.4109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,8,7,3,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5s7;s6;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s3;s4;s5;s5;s6;s10;s11;s2;s2;s1;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020406 0.000000 2.570563 2.554338 0.000000 1.491024 3.046248 1.570829 0.000000 3.407665 3.945848 1.562799 2.499739 0.000000 2.879222 1.479350 1.559761 2.620445 2.624222 0.000000 2.491831 4.499835 2.428821 1.519337 2.421487 3.785627 0.000000 3.390231 4.881063 2.429057 2.419906 1.521790 3.786550 1.419327 0.000000 4.395819 2.457853 2.568683 3.979601 3.148165 1.532701 4.944975 4.593734 0.000000 3.271742 5.676321 3.806591 2.635135 3.761009 5.127431 1.410910 2.463909 6.343556 0.000000 4.622281 6.284665 3.809923 3.752746 2.649290 5.135607 2.451740 1.411005 5.795619 2.853603 0.000000 4.531135 6.917840 4.800731 3.887919 4.333434 6.187055 2.433174 2.826105 7.257890 1.415011 2.462905 0.000000 5.079810 7.171630 4.798788 4.317036 3.900204 6.187552 2.810329 2.437189 7.023631 2.456362 1.416226 1.417800 0.000000 5.216800 3.375206 3.754067 5.078632 4.014180 2.557074 5.972999 5.492129 1.417157 7.366842 6.580601 8.207565 7.866037 0.000000 5.309603 3.235881 3.072169 4.557943 3.618236 2.576711 5.418584 5.006276 1.419287 6.785069 6.120553 7.640613 7.353394 2.434919 0.000000 6.605999 4.589572 4.928272 6.357291 5.036216 3.863832 7.175723 6.553158 2.463913 8.583238 7.524692 9.343421 8.875906 1.412679 2.819192 0.000000 6.680441 4.485162 4.431223 5.949773 4.730021 3.876727 6.722942 6.154897 2.464612 8.091054 7.130100 8.852215 8.428749 2.817562 1.413364 2.442239 0.000000 7.241738 5.048427 5.207926 6.730685 5.343835 4.385457 7.506121 6.847087 2.853340 8.909276 7.776338 9.638906 9.135938 2.449329 2.450358 1.414254 1.413728 0.000000 3.397695 2.861842 1.108874 2.153399 2.177242 2.186908 2.901691 2.921276 2.797175 4.160708 4.189173 5.124988 5.133069 4.158779 2.762936 5.146244 4.099504 5.127578 0.000000 2.030581 3.104416 2.230928 1.101872 3.408800 3.136279 2.206369 3.286580 4.458740 2.951863 4.543417 4.301465 4.939687 5.674386 4.840570 6.912885 6.245017 7.160402 2.347781 0.000000 3.547247 4.116636 2.218041 3.083279 1.110396 2.696546 3.079944 2.180281 3.121293 4.356839 3.081697 4.864020 4.349887 3.609261 3.910736 4.661296 4.903487 5.225223 3.060747 4.106780 0.000000 4.448020 4.497585 2.226273 3.406035 1.104216 3.157525 3.273057 2.201104 3.185691 4.535542 2.961692 4.941871 4.304690 4.035235 3.277916 4.791733 4.177429 4.857372 2.383194 4.158029 1.770998 0.000000 2.654900 2.078574 2.159029 2.874086 2.796934 1.108410 3.898029 3.860334 2.145309 5.182477 5.133568 6.185820 6.162971 2.605506 3.444227 4.012533 4.603628 4.834314 3.076271 3.601919 2.458140 3.517135 0.000000 3.299883 5.803994 4.332580 2.915395 4.602109 5.524978 2.181956 3.457138 6.859796 1.095920 3.949502 2.187271 3.452985 7.919887 7.321572 9.190074 8.680529 9.533383 4.639118 2.904329 5.187313 5.422734 5.595453 0.000000 5.462843 6.834837 4.348740 4.604185 2.941776 5.551358 3.450392 2.184816 5.954647 3.949852 1.096271 3.455025 2.183697 6.597700 6.212031 7.383859 7.046609 7.593338 4.693190 5.440502 3.198900 2.934676 5.529073 5.045758 0.000000 2.372704 1.025435 2.814857 2.739850 4.229014 2.099488 4.242770 4.886987 3.372860 5.254124 6.285792 6.572758 7.005725 4.230848 4.192586 5.516423 5.484850 6.049504 3.244203 2.685516 4.405526 4.959049 2.383686 5.224491 6.964231 0.000000 3.777200 1.024076 2.939533 3.518073 4.399110 2.124913 4.952168 5.340821 2.687351 6.101358 6.734232 7.349518 7.616261 3.749244 3.010418 4.761607 4.199055 4.950820 2.850680 3.324840 4.745661 4.772317 2.976004 6.194576 7.273026 1.723213 0.000000 0.991326 3.617941 2.874444 2.037865 3.271325 3.162108 2.553882 3.188554 4.576335 3.309112 4.279830 4.364920 4.763694 5.206060 5.612717 6.593198 6.921252 7.346570 3.862861 2.853360 3.155373 4.368462 2.635462 3.520914 5.052177 3.100230 4.475780 0.000000 5.331440 7.847083 5.834071 4.802801 5.428191 7.206075 3.429860 3.921796 8.322589 2.180494 3.451157 1.095753 2.179799 9.280812 8.696361 10.432011 9.918194 10.726956 6.121762 5.085789 5.940861 6.024459 7.189657 2.521907 4.353647 7.423539 8.264547 5.184028 0.000000 6.143566 8.240806 5.832601 5.412206 4.814928 7.208333 3.906430 3.431511 7.961603 3.445290 2.178990 2.178215 1.096141 8.745014 8.249400 9.686508 9.245869 9.921509 6.134986 6.023703 5.191234 5.090257 7.156452 4.354167 2.511326 8.093548 8.681732 5.771538 2.501745 0.000000 4.975146 3.499201 4.033628 5.136850 4.250081 2.744106 6.029609 5.619056 2.172819 7.370040 6.695961 8.218109 7.923946 1.096813 3.428467 2.177526 3.914273 3.441955 4.670514 5.819091 3.623197 4.497304 2.342507 7.886144 6.755203 4.171788 4.110697 4.831712 9.264974 8.802810 0.000000 5.163463 3.280887 2.836003 4.191007 3.560917 2.793687 5.017588 4.742666 2.185748 6.303851 5.863707 7.181180 6.990209 3.435117 1.097113 3.916187 2.169222 3.437081 2.157266 4.288274 4.143247 3.211413 3.825047 6.788570 6.061151 4.126393 2.856442 5.597442 8.195921 7.900644 4.342670 0.000000 7.339311 5.425473 5.857925 7.230981 5.864224 4.733711 8.020379 7.357838 3.452844 9.414610 8.264966 10.137059 9.623679 2.177400 3.915213 1.096037 3.437246 2.179770 6.170731 7.841901 5.336517 5.654970 4.689650 10.033106 8.059967 6.298283 5.676968 7.234539 11.222360 10.395897 2.505354 5.012222 0.000000 7.458576 5.268319 5.102906 6.585327 5.391489 4.752765 7.289091 6.718047 3.453998 8.604321 7.616985 9.319711 8.879486 3.913716 2.177701 3.437233 1.096170 2.179053 4.567223 6.772264 5.709646 4.708872 5.572989 9.190457 7.503341 6.249533 4.823285 7.760888 10.360344 9.655460 5.010412 2.491473 4.345674 0.000000 8.336066 6.106323 6.271431 7.806701 6.327645 5.481299 8.538820 7.816863 3.949233 9.936115 8.666695 10.614951 10.044378 3.443767 3.444562 2.182697 2.182114 1.095894 6.140969 8.225316 6.194188 5.751393 5.908125 10.584964 8.396366 7.114440 5.956875 8.425109 11.703622 10.780030 4.348700 4.341029 2.514857 2.513684 0.000000 0.9320189 0.2187700 0.1930472 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= 212 212 212 212 212 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 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 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= 10153 NPrTT= 51789 LenC2= 9140 LenP2D= 30038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.556254251894 -748.667408333433 -0.111154081538 -748.845813325189 -0.178404991756 -748.851746066627 -0.005932741438 -748.856266990749 -0.004520924122 -748.856514622709 -0.000247631960 -748.856532894582 -0.000018271874 -748.856536380179 -0.000003485597 -748.856658638685 -0.000122258506 -748.856659126995 -0.000000488310 -748.856659037612 0.000000089383 -748.856659226177 -0.000000188565 -748.856659233796 -0.000000007619 -748.856659233979 -0.000000000183 -748.856659234003 -0.000000000024 -748.856659234027 -0.000000000024 -748.856659234 16 7.457332507491e+02 -4.246062678766e+03 1.499647813615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84178566e-01 8.04982784e-01 -3.22016698e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003711168 -0.028079532 0.019886014 0.003402824 0.000044385 0.005760596 -0.000912028 0.003121940 -0.008745107 -0.000341675 0.003933823 -0.017211551 -0.006781692 0.007563968 -0.002297389 0.000163293 -0.008565398 0.002717257 -0.013797109 0.004565568 -0.006308688 -0.005388098 -0.008328141 -0.001447881 0.012125085 -0.004741615 0.010155583 0.010690094 -0.006271151 0.000687589 0.003912884 0.007092253 0.001249805 0.009974138 -0.007626850 0.000879868 0.002875001 0.013150746 0.000926393 0.000105967 0.000804071 0.002336565 0.001671618 -0.002116684 -0.002918454 -0.003985691 0.005588994 0.008479646 -0.004184814 -0.000969780 -0.009381076 -0.008127168 0.005889158 -0.000711446 -0.000737970 -0.000498970 0.004733720 -0.000151378 0.005521865 0.001777254 -0.000897004 -0.000416118 0.000790959 -0.000164340 0.000923778 0.000356835 -0.005093815 0.001107705 -0.009416022 0.001855548 -0.004409251 -0.000417216 -0.002403224 0.005919089 0.000230161 0.006373973 -0.002390832 0.005803523 -0.010522286 -0.000600697 -0.011907533 0.001486254 0.004333602 0.006011909 0.005177969 -0.000107236 0.000246797 0.003337765 0.003215262 0.000329769 0.003255486 -0.000946251 0.004125187 0.002414434 -0.003050665 -0.005311313 -0.002052505 0.002848127 0.003712451 -0.002501132 0.000303933 -0.004452182 -0.004491569 0.003190906 -0.000672022 0.028079532 0.006322884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.866301708304 -748.866302135772 -0.000000427468 -748.866415881207 -0.000113745435 -748.866416134534 -0.000000253327 -748.866416242976 -0.000000108442 -748.866416331485 -0.000000088509 -748.866416335901 -0.000000004416 -748.866416336050 -0.000000000149 -748.866416336068 -0.000000000017 -748.866416336066 0.000000000001 -748.866416336 10 7.449549640047e+02 -4.207545182412e+03 1.480931186005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762107 -13.958584 -9.953858 -9.929364 -9.915471 -9.911663 -9.910566 -9.909950 -9.909943 -9.909657 -9.908812 -9.904806 -9.903773 -9.903461 -9.902953 -9.902739 -9.901398 -9.900567 -0.926274 -0.803372 -0.790163 -0.766243 -0.735119 -0.687313 -0.683122 -0.671428 -0.654237 -0.625308 -0.594064 -0.551221 -0.543139 -0.531561 -0.522980 -0.506009 -0.469935 -0.465384 -0.437716 -0.426440 -0.419741 -0.412379 -0.400528 -0.396649 -0.394247 -0.381622 -0.374210 -0.370433 -0.362634 -0.350150 -0.340904 -0.333105 -0.322753 -0.315359 -0.309722 -0.301442 -0.300039 -0.289660 -0.285454 -0.278778 -0.233812 -0.223932 -0.221487 -0.218566 -0.217078 -0.164604 -0.050086 -0.040509 -0.035265 -0.034228 0.042879 0.076031 0.083763 0.091426 0.093259 0.097266 0.101562 0.117414 0.124370 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1.330420 1.355064 1.440022 1.447236 1.479582 1.510585 1.571935 1.734533 22.294217 22.361444 22.520214 22.544370 22.558223 22.576004 22.595605 22.647608 22.660130 22.672770 22.686792 22.690893 22.706203 22.723933 22.784067 22.790318 31.522178 41.517583 29.118293 22.048748 15.958872 15.959047 15.953806 15.956202 15.954343 15.954716 15.953347 15.956269 15.954872 15.955704 15.955810 15.956229 15.956858 15.954660 15.956112 15.954805 2.501097 1.616852 1.537282 1.563095 1.509793 1.612643 1.639924 1.599985 1.623899 1.590235 1.574538 1.427831 1.434939 1.460416 1.510699 1.427532 1.176057 1.009944 1.212619 1.228564 1.454527 1.310016 1.351696 1.359598 1.330856 1.255295 1.322533 1.190575 1.320673 1.167143 1.466059 1.390580 1.196431 1.134080 1.320131 1.310289 1.446759 1.536408 1.312895 1.891649 1.458394 1.140000 1.380390 1.240338 1.772539 1.700994 1.439922 1.407232 1.431566 1.416905 1.444008 1.205997 1.547389 1.333091 1.256575 1.544595 1.208365 1.217431 1.375934 1.563657 1.310318 1.101231 1.223960 1.192298 1.236056 1.293875 1.497959 1.559112 1.322349 1.414569 1.238196 1.559645 1.526130 1.594329 1.196744 1.294266 1.558191 1.060722 1.231781 1.349044 1.494659 1.452798 1.301091 1.334077 1.587787 1.361503 1.366658 1.756177 1.682708 1.722819 1.554375 1.510122 1.479510 1.560950 1.660128 1.556560 1.631618 1.874747 1.604550 1.840471 1.702495 1.789151 1.747129 1.677753 2.066860 2.056710 1.735640 1.803744 2.152497 1.947559 1.931160 2.357224 2.152854 2.065447 1.958894 1.994165 1.885971 1.941359 2.140276 2.099526 1.889442 1.893104 2.373729 2.014961 2.030783 2.186708 2.230725 2.822995 2.216472 2.706726 2.607162 2.042841 2.111747 2.181004 2.353716 2.386796 2.343237 2.269441 2.679186 2.318998 2.393029 2.236845 2.670658 2.895963 2.869249 2.943772 2.969134 2.909954 2.957776 2.986281 3.015490 2.921699 2.983126 2.957367 3.020662 2.931758 2.929971 2.849255 2.968006 2.749888 2.706956 2.775536 2.746065 2.803627 2.721332 2.722341 2.661155 2.805135 2.705295 2.763854 3.204617 2.736939 3.104494 3.080838 3.003709 3.076465 3.256246 4.830737 57.411813 57.406928 57.413119 57.410628 57.406367 57.404723 57.413481 57.401691 57.415694 57.397084 57.396264 57.389192 57.390158 57.376544 57.381722 57.384020 80.071902 105.847637 7.449549640047D+02 PT8163.700S 2017-11-26T01:01:41.000+01:00 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.422218 -0.535864 -0.170819 -0.274624 -0.594599 -0.420866 0.195285 0.278263 0.624130 -0.388776 -0.408519 -0.236847 -0.229936 -0.474506 -0.392855 -0.234448 -0.255129 -0.247559 0.242784 0.241236 0.245886 0.240240 0.201410 0.261697 0.250730 0.305922 0.242926 0.343213 0.232267 0.230036 0.237913 0.228155 0.227761 0.226671 0.231036 0.00000 -9.91166 -9.91057 -9.90995 -9.90994 -9.90966 -9.90881 -9.90481 -9.90377 -9.90346 -9.90295 -9.90274 -9.90140 -9.90057 -0.92627 -0.80337 -0.79016 -0.76624 -0.73512 -0.68731 -0.68312 -0.67143 -0.65424 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76211 -13.95858 -9.95386 -9.92936 -9.91547 -9.91166 -9.91057 -9.90995 -9.90994 -9.90966 -9.90881 -9.90481 -9.90377 -9.90346 -9.90295 -9.90274 -9.90140 -9.90057 -0.92627 -0.80337 -0.79016 -0.76624 -0.73512 -0.68731 -0.68312 -0.67143 -0.65424 -0.62531 -0.59406 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13238 0.85943 0.94646 0.91730 1.33224 1.13209 0.96366 0.53888 0.40290 0.22365 1.15928 0.83114 0.82957 0.76770 1.10863 0.90683 1.06716 0.41012 0.19464 0.30856 1.17437 0.81396 0.72155 0.59797 0.86649 0.83843 0.90114 0.03641 0.01863 0.18273 1.17447 0.81388 0.73296 0.65238 0.88680 0.90032 0.75093 0.09793 0.18853 0.10308 1.17425 0.81411 0.71880 0.68235 0.86678 0.89123 0.92227 0.10514 0.17237 0.24851 1.17437 0.81400 0.72581 0.65530 0.86978 0.79380 0.92411 0.06488 0.06150 0.22938 1.17438 0.81382 0.75333 0.42177 0.91578 0.90147 0.78005 -0.09010 -0.13629 0.24051 1.17442 0.81382 0.75665 0.41317 0.90254 0.92346 0.75142 -0.06506 -0.16418 0.20065 1.17442 0.81391 0.75881 0.38727 0.86295 0.79824 0.91386 -0.06741 0.09417 -0.28983 1.17439 0.81404 0.75222 0.55547 0.91788 0.94143 0.75253 0.06626 0.18679 0.23994 1.17437 0.81406 0.74937 0.56286 0.91387 0.93818 0.76677 0.05947 0.19361 0.24872 1.17442 0.81417 0.75498 0.52485 0.93442 0.90821 0.76063 0.15095 -0.03678 0.24840 1.17443 0.81415 0.75693 0.52485 0.92000 0.92633 0.75127 0.05018 0.06478 0.24252 1.17440 0.81403 0.75385 0.55712 0.87391 0.80287 0.93265 0.12515 0.20155 0.20687 1.17437 0.81403 0.75023 0.54480 0.88518 0.80690 0.92532 0.12549 0.22297 0.14109 1.17442 0.81414 0.75520 0.52432 0.87727 0.79935 0.92679 0.11055 0.19358 0.05487 1.17441 0.81412 0.75404 0.53118 0.87248 0.79745 0.93403 0.06183 0.18761 0.12120 1.17442 0.81417 0.75488 0.53667 0.88693 0.80553 0.91012 0.16734 0.21687 -0.02285 0.51792 0.24163 0.51883 0.23187 0.50955 0.26303 0.51155 0.24203 0.51730 0.28265 0.51506 0.23164 0.51582 0.24045 0.49478 0.19371 0.50177 0.23732 0.48761 0.17260 0.51578 0.25556 0.51590 0.25733 0.51621 0.25062 0.51779 0.25819 0.51629 0.25934 0.51651 0.26057 0.51602 0.25683 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.448979 -0.583630 -0.151679 -0.301266 -0.595820 -0.312932 0.225259 0.293113 0.553614 -0.400955 -0.421272 -0.234262 -0.225437 -0.442411 -0.390382 -0.230474 -0.248349 -0.244076 0.240448 0.249303 0.227416 0.246413 0.200045 0.253305 0.243730 0.311505 0.260913 0.339787 0.228658 0.226771 0.233177 0.224020 0.224374 0.222920 0.227149 0.00000 4.52746719e-01 7.73393671e-01 -3.58363529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1508 1.9658 -0.9109 2.4532 -100.5838 -108.2889 -101.2895 -3.8494 1.9884 5.5243 2.8036 -4.9015 2.0979 -3.8494 1.9884 5.5243 34.9046 18.0795 14.3454 16.6932 42.7172 -9.9557 -23.6912 -1.3288 -19.7398 -3.8216 -5521.6910 -1163.7973 -450.6101 -141.4692 62.7456 73.4709 131.4282 149.4620 75.7114 -1162.3391 -1073.3807 -294.8265 44.9215 43.8779 -28.0124 0 -748.8664163 4.295E-9 3.484E-5 2.0844222,-3.6441306,1.5597084,-2.8619081,1.4783433,4.1071667 C01 [X(C16H17N1O1)] 0.4527467 0.7733937 -0.3583635 @ 0.000044519 -0.000053983 0.000082305 -0.000017938 0.000126883 0.000005171 -0.000006673 -0.000027054 -0.000034552 -0.000036149 0.000103092 -0.000046593 0.000023352 -0.000011324 -0.000028590 -0.000023928 -0.000148772 -0.000030796 0.000038911 -0.000066079 0.000032538 -0.000036045 0.000026337 -0.000003331 -0.000036625 0.000067501 -0.000065481 0.000029821 0.000021549 0.000005734 0.000004014 0.000011039 -0.000020829 -0.000009870 -0.000032392 0.000007364 -0.000022640 0.000015876 0.000007260 -0.000045522 -0.000031619 0.000037410 0.000049932 -0.000002696 0.000030892 0.000015801 -0.000011677 0.000011849 -0.000049835 0.000022561 0.000026771 0.000017234 -0.000004223 -0.000031398 0.000026198 -0.000053964 -0.000013414 -0.000007193 0.000027104 -0.000024023 0.000011289 0.000016645 0.000015014 -0.000024706 0.000023548 0.000012505 0.000055953 -0.000014340 0.000003564 -0.000009332 0.000004137 -0.000001266 -0.000003749 -0.000004319 0.000008668 -0.000034524 0.000006215 -0.000014133 0.000077576 -0.000006834 0.000037060 -0.000025756 -0.000007094 -0.000010761 -0.000002044 0.000017753 0.000001060 0.000003734 -0.000006122 0.000005928 -0.000005321 -0.000010862 -0.000013924 -0.000002670 0.000013394 0.000011985 0.000000627 -0.000004282 -0.000004298 0.000000591 0.000001944 0.000002606 0.000000967 -0.000007944 -0.000002294 222.1772999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,8,7,3,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5s7;s6;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s3;s4;s5;s5;s6;s10;s11;s2;s2;s1;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000213906 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,8,7,3,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5s7;s6;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s3;s4;s5;s5;s6;s10;s11;s2;s2;s1;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32199.inp" -scrdir="/scratch/" chk=000213906-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213906 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000403 0.000090 0.098281 0.029266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.547996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.7925951070 214 500 214 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,8,7,3,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5s7;s6;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s3;s4;s5;s5;s6;s10;s11;s2;s2;s1;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020406 0.000000 2.570563 2.554339 0.000000 1.491024 3.046248 1.570828 0.000000 3.407665 3.945848 1.562799 2.499739 0.000000 2.879221 1.479350 1.559760 2.620444 2.624221 0.000000 2.491832 4.499835 2.428821 1.519337 2.421487 3.785627 0.000000 3.390231 4.881064 2.429056 2.419906 1.521790 3.786549 1.419326 0.000000 4.395819 2.457853 2.568684 3.979601 3.148165 1.532701 4.944975 4.593734 0.000000 3.271742 5.676321 3.806591 2.635135 3.761009 5.127430 1.410910 2.463909 6.343556 0.000000 4.622281 6.284666 3.809923 3.752747 2.649291 5.135607 2.451740 1.411006 5.795619 2.853604 0.000000 4.531135 6.917841 4.800731 3.887920 4.333435 6.187055 2.433174 2.826106 7.257891 1.415012 2.462906 0.000000 5.079810 7.171630 4.798787 4.317036 3.900205 6.187551 2.810329 2.437189 7.023631 2.456362 1.416226 1.417800 0.000000 5.216799 3.375206 3.754066 5.078632 4.014180 2.557074 5.972999 5.492129 1.417157 7.366842 6.580601 8.207565 7.866037 0.000000 5.309603 3.235881 3.072169 4.557943 3.618235 2.576711 5.418583 5.006275 1.419286 6.785068 6.120553 7.640613 7.353394 2.434920 0.000000 6.605999 4.589572 4.928273 6.357291 5.036216 3.863833 7.175723 6.553158 2.463913 8.583238 7.524692 9.343422 8.875906 1.412680 2.819193 0.000000 6.680441 4.485162 4.431223 5.949773 4.730020 3.876727 6.722941 6.154897 2.464611 8.091054 7.130100 8.852216 8.428749 2.817562 1.413364 2.442239 0.000000 7.241738 5.048426 5.207926 6.730685 5.343835 4.385457 7.506121 6.847087 2.853340 8.909276 7.776338 9.638906 9.135938 2.449329 2.450358 1.414254 1.413728 0.000000 3.397695 2.861843 1.108874 2.153399 2.177241 2.186907 2.901690 2.921275 2.797174 4.160708 4.189173 5.124988 5.133069 4.158778 2.762935 5.146243 4.099503 5.127578 0.000000 2.030581 3.104418 2.230928 1.101872 3.408800 3.136279 2.206369 3.286580 4.458741 2.951862 4.543417 4.301464 4.939686 5.674387 4.840570 6.912886 6.245017 7.160402 2.347782 0.000000 3.547247 4.116636 2.218040 3.083278 1.110395 2.696546 3.079944 2.180281 3.121293 4.356838 3.081697 4.864020 4.349887 3.609260 3.910735 4.661297 4.903487 5.225223 3.060746 4.106780 0.000000 4.448020 4.497585 2.226272 3.406035 1.104216 3.157524 3.273056 2.201104 3.185692 4.535542 2.961693 4.941871 4.304690 4.035234 3.277915 4.791734 4.177429 4.857373 2.383193 4.158029 1.770999 0.000000 2.654900 2.078574 2.159029 2.874086 2.796934 1.108410 3.898029 3.860334 2.145309 5.182477 5.133568 6.185821 6.162971 2.605505 3.444227 4.012533 4.603627 4.834314 3.076270 3.601920 2.458140 3.517135 0.000000 3.299884 5.803995 4.332580 2.915396 4.602110 5.524978 2.181957 3.457139 6.859797 1.095920 3.949502 2.187271 3.452985 7.919887 7.321572 9.190075 8.680530 9.533384 4.639119 2.904329 5.187313 5.422734 5.595453 0.000000 5.462843 6.834838 4.348739 4.604186 2.941776 5.551357 3.450392 2.184816 5.954648 3.949852 1.096271 3.455026 2.183698 6.597700 6.212030 7.383859 7.046608 7.593338 4.693190 5.440502 3.198900 2.934676 5.529073 5.045758 0.000000 2.372704 1.025435 2.814857 2.739849 4.229014 2.099487 4.242770 4.886986 3.372859 5.254123 6.285792 6.572758 7.005724 4.230847 4.192586 5.516423 5.484850 6.049504 3.244203 2.685516 4.405525 4.959049 2.383686 5.224492 6.964231 0.000000 3.777200 1.024075 2.939534 3.518073 4.399110 2.124913 4.952168 5.340821 2.687351 6.101357 6.734233 7.349519 7.616261 3.749244 3.010419 4.761607 4.199055 4.950820 2.850681 3.324841 4.745661 4.772317 2.976003 6.194577 7.273027 1.723213 0.000000 0.991325 3.617941 2.874443 2.037865 3.271325 3.162108 2.553882 3.188554 4.576335 3.309112 4.279829 4.364920 4.763694 5.206059 5.612716 6.593198 6.921252 7.346570 3.862861 2.853361 3.155372 4.368462 2.635462 3.520914 5.052177 3.100230 4.475780 0.000000 5.331440 7.847083 5.834070 4.802801 5.428191 7.206074 3.429859 3.921796 8.322589 2.180494 3.451157 1.095752 2.179799 9.280812 8.696360 10.432011 9.918194 10.726955 6.121762 5.085788 5.940860 6.024458 7.189657 2.521907 4.353647 7.423539 8.264547 5.184027 0.000000 6.143566 8.240807 5.832601 5.412207 4.814929 7.208333 3.906430 3.431511 7.961604 3.445291 2.178990 2.178215 1.096141 8.745014 8.249400 9.686508 9.245869 9.921509 6.134986 6.023703 5.191234 5.090257 7.156453 4.354167 2.511327 8.093548 8.681732 5.771538 2.501744 0.000000 4.975146 3.499201 4.033628 5.136850 4.250080 2.744106 6.029609 5.619056 2.172819 7.370040 6.695961 8.218110 7.923946 1.096812 3.428467 2.177526 3.914273 3.441955 4.670513 5.819091 3.623197 4.497304 2.342507 7.886144 6.755203 4.171788 4.110696 4.831712 9.264973 8.802810 0.000000 5.163463 3.280887 2.836004 4.191007 3.560917 2.793687 5.017588 4.742666 2.185748 6.303851 5.863708 7.181181 6.990209 3.435117 1.097113 3.916188 2.169222 3.437081 2.157266 4.288275 4.143248 3.211413 3.825047 6.788570 6.061152 4.126393 2.856442 5.597443 8.195921 7.900644 4.342670 0.000000 7.339311 5.425473 5.857925 7.230980 5.864223 4.733711 8.020379 7.357837 3.452844 9.414610 8.264966 10.137059 9.623679 2.177400 3.915213 1.096036 3.437246 2.179769 6.170730 7.841901 5.336516 5.654969 4.689649 10.033106 8.059966 6.298282 5.676968 7.234539 11.222359 10.395897 2.505353 5.012221 0.000000 7.458576 5.268319 5.102907 6.585327 5.391488 4.752765 7.289091 6.718047 3.453998 8.604321 7.616985 9.319712 8.879486 3.913717 2.177701 3.437234 1.096170 2.179054 4.567223 6.772264 5.709646 4.708873 5.572989 9.190458 7.503341 6.249533 4.823285 7.760888 10.360344 9.655461 5.010412 2.491473 4.345674 0.000000 8.336065 6.106323 6.271432 7.806700 6.327644 5.481299 8.538820 7.816863 3.949233 9.936115 8.666695 10.614951 10.044378 3.443768 3.444562 2.182697 2.182114 1.095894 6.140969 8.225316 6.194188 5.751393 5.908124 10.584965 8.396366 7.114440 5.956875 8.425108 11.703622 10.780031 4.348701 4.341029 2.514857 2.513684 0.000000 C16H17NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,8,7,3,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5s7;s6;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s3;s4;s5;s5;s6;s10;s11;s2;s2;s1;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9320189 0.2187700 0.1930472 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= 10153 NPrTT= 51789 LenC2= 9140 LenP2D= 30038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.584395987412 -748.688292804763 -0.103896817350 -748.850642490088 -0.162349685325 -748.860064429786 -0.009421939698 -748.866070933679 -0.006006503893 -748.866488793559 -0.000417859880 -748.866510410034 -0.000021616475 -748.866516333492 -0.000005923458 -748.866389660970 0.000126672522 -748.866390041066 -0.000000380096 -748.866390002980 0.000000038085 -748.866390151751 -0.000000148770 -748.866390162627 -0.000000010876 -748.866390162856 -0.000000000230 -748.866390162898 -0.000000000042 -748.866390162893 0.000000000005 -748.866390163 16 7.449550949200e+02 -4.207545333654e+03 1.480931253464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605944. 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= 23005 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= 9.60D-15 1.00D-09 XBig12= 3.47D+02 7.62D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 7.41D+01 1.19D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.92D-01 6.50D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 5.75D-05 6.24D-04. 69 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.84D-08 1.14D-05. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 2.04D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.09D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.135 13.126 160.280 6.936 2.589 131.083 365.155 41.386 311.890 19.597 4.495 263.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2497.700S 2017-11-26T01:12:14.000+01:00 -18.76211 -13.95858 -9.95386 -9.92936 -9.91549 -9.91167 -9.91057 -9.90995 -9.90993 -9.90966 -9.90882 -9.90480 -9.90376 -9.90345 -9.90296 -9.90272 -9.90141 -9.90055 -0.92628 -0.80337 -0.79017 -0.76623 -0.73512 -0.68731 -0.68312 -0.67142 -0.65424 -0.62531 -0.59406 -0.55122 -0.54314 -0.53156 -0.52298 -0.50601 -0.46994 -0.46538 -0.43771 -0.42644 -0.41974 -0.41238 -0.40052 -0.39664 -0.39425 -0.38162 -0.37421 -0.37043 -0.36264 -0.35015 -0.34091 -0.33310 -0.32275 -0.31534 -0.30972 -0.30144 -0.30004 -0.28966 -0.28546 -0.27878 -0.23381 -0.22394 -0.22149 -0.21856 -0.21708 -0.16460 -0.05009 -0.04051 -0.03526 -0.03423 0.04288 0.07603 0.08376 0.09142 0.09327 0.09727 0.10158 0.11741 0.12436 0.12576 0.12934 0.13122 0.13340 0.14152 0.14673 0.15048 0.16201 0.16611 0.16925 0.18031 0.18658 0.19937 0.20077 0.20961 0.21403 0.22310 0.22590 0.23318 0.25244 0.25684 0.25850 0.27150 0.27329 0.28128 0.28738 0.29398 0.29961 0.31109 0.31991 0.32342 0.33316 0.33829 0.34440 0.34905 0.35445 0.36184 0.36438 0.36844 0.37601 0.37702 0.38567 0.39445 0.40148 0.40366 0.41355 0.41607 0.41954 0.42510 0.43335 0.43430 0.43962 0.44503 0.44819 0.45734 0.46936 0.48337 0.49398 0.49862 0.51129 0.52177 0.53741 0.55030 0.55412 0.57377 0.58458 0.60774 0.61609 0.62022 0.62312 0.62769 0.63456 0.66244 0.67397 0.68237 0.69585 0.71726 0.72412 0.74529 0.75127 0.75464 0.78968 0.82816 0.86100 0.87822 0.89730 0.91462 0.91754 0.92349 0.93765 0.94956 0.96647 0.97305 0.99098 1.00672 1.02860 1.03369 1.04183 1.05335 1.06271 1.09733 1.11349 1.12953 1.13200 1.14707 1.16672 1.19672 1.20136 1.21342 1.28153 1.28832 1.33044 1.35507 1.44000 1.44724 1.47959 1.51059 1.57191 1.73454 22.29422 22.36145 22.52021 22.54438 22.55824 22.57600 22.59560 22.64762 22.66012 22.67277 22.68680 22.69089 22.70621 22.72392 22.78408 22.79031 31.52218 41.51758 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.448986 -0.583597 -0.151805 -0.301252 -0.595941 -0.313040 0.225311 0.292913 0.553962 -0.400896 -0.421125 -0.234291 -0.225417 -0.442406 -0.390580 -0.230571 -0.248312 -0.244056 0.240551 0.249325 0.227503 0.246481 0.200015 0.253265 0.243696 0.311495 0.260919 0.339782 0.228670 0.226770 0.233134 0.224042 0.224399 0.222906 0.227138 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 O N C C C C C C C C C C C C C C C C -0.109204 -0.011183 0.088746 -0.051927 -0.121958 -0.113025 0.225311 0.292913 0.553962 -0.147632 -0.177429 -0.005621 0.001353 -0.209272 -0.166538 -0.006173 -0.025406 -0.016919 0.00000 4.58795445e-01 -8.35147370e-01 1.52601212e-01 2.30134942e+02 1.31263930e+01 1.60280387e+02 6.93593930e+00 2.58871676e+00 1.31082609e+02 -17.4168 -8.5223 -0.0008 -0.0006 -0.0002 4.5521 5.4584 37.8605 46.8416 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 -16.9421 37.7946 46.8012 75.5117 115.3611 156.7252 182.1204 198.5054 227.7187 246.4164 276.2745 288.1458 332.2890 336.1756 365.3215 402.6850 419.2745 441.6908 505.3001 533.5000 546.4525 568.3161 593.2485 604.3134 615.9367 631.1346 696.1490 705.7015 728.1329 758.5727 773.8990 781.1797 798.6576 815.3454 852.2901 861.9539 879.3309 918.3734 921.0707 947.2864 974.7868 981.2033 990.3205 990.8967 994.0183 1021.0074 1023.0930 1041.2415 1067.0823 1075.6469 1094.3154 1108.4883 1128.7844 1145.1252 1169.5314 1171.1231 1176.2766 1183.4730 1188.7295 1199.2451 1211.8410 1222.9710 1260.8241 1276.7395 1296.2065 1298.3146 1315.5951 1345.7908 1358.0392 1368.0999 1384.4531 1389.5133 1439.2612 1447.6562 1460.4174 1474.7086 1483.8233 1592.8085 1594.0840 1606.5202 1615.8864 1617.2043 2964.7720 2975.5622 2993.6189 3049.4554 3063.6693 3114.2385 3119.0360 3121.3702 3130.5763 3131.9216 3142.6160 3142.8035 3160.7299 3160.9537 3450.0167 3552.2010 3592.4767 3.7867 4.0437 4.6489 4.9317 4.2334 4.1544 3.9703 4.4444 3.0419 1.7203 3.6876 1.3470 3.8711 1.9684 2.6440 2.8073 3.0577 2.6896 3.3122 4.1285 3.0693 3.7013 2.8239 2.4725 5.8996 3.3114 2.9686 1.6424 4.1059 1.4744 2.0341 2.7713 3.1416 3.4460 1.2494 3.1109 1.4411 2.0981 1.7430 1.5901 1.3941 2.2031 4.4358 1.3296 1.4292 2.2110 2.5864 3.0303 2.3678 2.2622 2.5398 2.0426 1.3046 1.4017 1.0799 1.0666 1.9589 1.2396 1.1482 1.4777 1.8399 1.6709 1.5482 1.7942 1.5528 1.3994 1.4502 1.1806 1.6058 1.1798 5.5254 6.0370 2.1371 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