Gaussian 09 GINC-KIMIK2026 CBGUSER 000032408 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:9,17,15,16,12,13,14,8,10,2,4,6,11,5,7,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:34NCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s3;s5;s1;s7;s7;s8s10;s11;s11;s13;s14;s15s16;s2;s2;s4;s4;s6;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13535.inp" -scrdir="/scratch/" chk=000032408.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 000032408 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 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 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 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 (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 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 4 6 9 3 4 18 19 5 7 20 21 6 8 22 23 10 11 12 24 25 26 27 12 28 13 14 29 15 30 16 31 17 32 17 33 34 1.4681 1.4736 1.4625 1.5066 1.5321 1.0976 1.0954 1.4055 1.4009 1.097 1.0986 1.5116 1.4014 1.0983 1.0971 1.3945 1.4513 1.3946 1.0871 1.0957 1.0959 1.0957 1.3932 1.0877 1.3925 1.3926 1.0862 1.3948 1.0874 1.3949 1.0873 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 4 4 18 2 2 5 1 1 1 2 2 20 3 3 6 1 1 1 5 5 22 3 3 10 5 5 12 1 1 1 25 25 26 7 7 12 7 7 13 8 8 10 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 6 9 9 4 18 19 18 19 19 5 7 7 2 20 21 20 21 21 6 8 8 5 22 23 22 23 23 10 11 11 12 24 24 25 26 27 26 27 27 12 28 28 13 14 14 10 29 29 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 110.2163 110.8012 110.3852 112.8449 108.3344 111.0693 109.1465 107.2424 108.0903 120.2302 120.046 119.6621 109.8565 110.5874 110.7957 108.0905 110.2639 107.1776 120.5145 119.5124 119.9016 113.31 110.7518 108.4011 107.7873 108.434 108.0083 120.3378 121.8707 117.7899 120.3874 120.3144 119.2982 110.5425 112.2569 110.4949 108.3905 106.6378 108.3209 120.038 121.1067 118.8552 119.8587 119.8117 120.3295 120.0418 119.955 120.0031 119.8351 121.0642 119.1007 119.8313 121.0682 119.1005 120.007 120.0076 119.9854 120.0027 120.0026 119.9947 119.9944 120.0014 120.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 4 4 18 18 19 19 3 3 3 18 18 18 19 19 19 2 2 7 7 2 2 5 5 3 3 3 8 8 8 3 3 6 6 3 3 11 11 3 3 10 10 5 5 24 24 7 7 28 28 7 7 14 14 7 7 13 13 11 11 30 30 11 11 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 20 21 2 20 21 5 22 23 5 22 23 25 26 27 25 26 27 5 7 5 7 5 7 1 20 21 1 20 21 1 20 21 6 8 6 8 10 11 10 11 1 22 23 1 22 23 12 24 12 24 12 28 12 28 13 14 13 14 10 29 10 29 8 29 8 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -65.9519 174.8178 56.1246 171.5703 52.34 -66.3533 51.4718 -69.7915 171.8836 174.194 52.9308 -65.3941 -178.609 60.2332 -60.8022 59.0115 -62.1463 176.8183 -17.8139 165.0514 103.153 -73.9817 -138.2775 44.5879 48.1273 168.8761 -74.265 -72.3762 48.3726 165.2315 170.7568 -68.4944 48.3645 4.1621 -178.9137 -178.6922 -1.768 178.3856 -2.093 1.2346 -179.244 -20.5847 102.3316 -140.9779 162.5031 -74.5806 42.1099 1.3325 -178.6521 178.2758 -1.7088 -0.2441 179.6528 -179.7847 0.1123 -89.536 90.3706 89.9971 -90.0964 -0.3449 179.7558 179.6398 -0.2595 -0.2054 179.6938 179.8953 -0.2055 179.9011 -0.0304 -0.005 -179.9365 -179.8991 0.0266 0.007 179.9326 0.0057 -179.9673 179.9386 -0.0344 -0.0098 179.9733 -179.9369 0.0462 -0.0086 -179.9859 179.9644 -0.0129 0.0106 179.9879 -179.9725 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8564 LenP2D= 28499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00660 0.00809 0.00868 0.01271 0.01326 0.01656 0.01909 0.01923 0.02055 0.02118 0.02144 0.02152 0.02157 0.02158 0.02159 0.02165 0.02167 0.02173 0.02183 0.02193 0.02226 0.02353 0.03329 0.04572 0.04633 0.05527 0.06082 0.06600 0.07090 0.07429 0.08042 0.08689 0.09146 0.10139 0.10259 0.11966 0.15001 0.15693 0.15945 0.15991 0.15997 0.15999 0.16001 0.16004 0.16010 0.16032 0.16039 0.16204 0.17951 0.20230 0.21964 0.22007 0.22079 0.23427 0.23644 0.24417 0.24517 0.24985 0.27151 0.27976 0.30256 0.31390 0.33038 0.33467 0.33850 0.33946 0.34033 0.34044 0.34108 0.34171 0.34246 0.34269 0.34446 0.35084 0.35130 0.35153 0.35234 0.35257 0.35268 0.35269 0.35299 0.37177 0.39142 0.40712 0.42213 0.42464 0.43812 0.45379 0.45803 0.46241 0.46443 0.46629 0.46715 0.47613 0.50913 RFO step: Lambda=-1.07216384D-07. 1 2 3 0.00167990 0.00000181 0.00000000 0.00000141 0.00000082 0.00000082 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.79507 2.78906 2.78271 2.88325 2.90725 2.09194 2.08977 2.68705 2.70713 2.08916 2.11981 2.88402 2.67624 2.12698 2.09361 2.68266 2.83232 2.66163 2.07405 2.08909 2.11811 2.08697 2.66542 2.07077 2.68771 2.68656 2.07014 2.66902 2.07169 2.66816 2.06998 2.67230 2.07121 2.67266 2.07112 2.07070 1.94200 1.98385 1.95070 1.95195 1.91778 1.92568 1.87514 1.92482 1.86582 2.07424 2.12718 2.08117 1.90704 1.89251 1.95288 1.91505 1.92185 1.87388 2.12679 2.09835 2.05734 1.98440 1.93704 1.89271 1.88140 1.90879 1.85508 2.08381 2.14172 2.05762 2.10578 2.08311 2.09429 1.91434 1.97839 1.91594 1.88072 1.88452 1.88735 2.11241 2.07638 2.09401 2.09375 2.12791 2.06071 2.08476 2.10101 2.09739 2.11289 2.07821 2.09190 2.11166 2.08469 2.08643 2.09800 2.08985 2.09533 2.09978 2.08833 2.09505 2.08329 2.09993 2.09996 -1.16483 3.03164 0.96816 2.89771 0.81099 -1.25249 0.78400 -1.34049 2.91119 3.02257 0.89808 -1.13342 -3.06325 1.11712 -0.99533 1.00382 -1.09898 3.07175 -0.36595 2.73844 1.71488 -1.46391 -2.51529 0.58911 0.93147 3.00422 -1.22005 -1.17436 0.89838 2.95730 3.08130 -1.12914 0.92977 0.00495 3.10514 -3.10044 -0.00025 -3.09371 0.03954 0.01054 -3.13939 -0.20466 1.95045 -2.32291 2.97740 -1.15067 0.85915 -0.00677 3.13832 3.09504 -0.04306 -0.01418 -3.12579 3.13535 0.02374 -2.26334 0.92250 0.87004 -2.22732 0.00332 3.13643 3.14139 -0.00868 0.00725 -3.12588 3.11856 -0.01457 -3.10775 0.05434 -0.00871 -3.12981 3.10249 -0.00834 0.00433 -3.10650 0.00594 -3.13204 3.12687 -0.01111 0.00284 -3.13124 3.11365 -0.02044 0.00141 3.14029 3.13938 -0.00492 -0.00575 3.13855 3.12830 -0.01058 0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00015 0.00025 0.00009 -0.00023 0.00001 -0.00004 -0.00001 0.00001 -0.00004 -0.00004 -0.00015 -0.00004 -0.00001 -0.00004 -0.00009 -0.00011 -0.00003 -0.00002 -0.00006 -0.00004 -0.00005 -0.00008 -0.00001 0.00000 -0.00007 -0.00001 -0.00009 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00009 -0.00001 -0.00002 -0.00043 -0.00040 -0.00018 0.00025 -0.00021 -0.00004 0.00006 0.00020 -0.00028 0.00016 -0.00008 -0.00009 -0.00009 -0.00012 -0.00024 0.00021 0.00019 0.00005 -0.00012 -0.00004 0.00016 -0.00030 -0.00015 -0.00003 0.00032 0.00013 0.00006 0.00014 -0.00016 0.00001 0.00007 -0.00006 -0.00001 -0.00012 -0.00010 -0.00010 0.00006 0.00020 0.00008 -0.00009 -0.00018 0.00027 0.00005 -0.00011 0.00005 0.00001 -0.00001 0.00000 -0.00006 -0.00014 0.00020 -0.00001 -0.00011 0.00013 0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00006 0.00003 -0.00003 0.00001 -0.00074 -0.00088 -0.00072 0.00021 0.00007 0.00023 0.00204 0.00195 0.00198 0.00099 0.00090 0.00093 -0.00108 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-0.00006 -0.00013 0.00019 -0.00004 -0.00010 0.00014 0.00000 0.00005 -0.00005 -0.00003 -0.00001 0.00004 0.00005 -0.00007 0.00002 -0.00134 -0.00159 -0.00137 -0.00002 -0.00026 -0.00004 0.00330 0.00342 0.00340 0.00178 0.00190 0.00189 -0.00135 -0.00131 -0.00126 0.00037 0.00041 0.00046 0.00153 0.00206 0.00196 0.00249 0.00136 0.00189 -0.00113 -0.00104 -0.00065 -0.00140 -0.00131 -0.00091 -0.00126 -0.00117 -0.00077 0.00047 0.00049 -0.00004 -0.00002 -0.00049 -0.00011 0.00005 0.00043 -0.00308 -0.00337 -0.00310 -0.00308 -0.00338 -0.00311 -0.00001 -0.00034 -0.00001 -0.00034 -0.00004 0.00004 -0.00040 -0.00032 0.00055 0.00022 0.00092 0.00060 0.00002 -0.00015 0.00035 0.00018 0.00000 0.00018 -0.00008 0.00009 -0.00018 -0.00016 0.00012 0.00014 0.00023 0.00010 -0.00009 -0.00022 -0.00005 0.00005 -0.00007 0.00003 -0.00002 0.00000 0.00011 0.00013 -0.00007 0.00010 -0.00017 0.00001 0.00010 -0.00007 0.00008 -0.00009 2.79553 2.78922 2.78300 2.88329 2.90696 2.09193 2.08984 2.68700 2.70713 2.08913 2.11978 2.88387 2.67623 2.12705 2.09354 2.68258 2.83237 2.66159 2.07405 2.08902 2.11809 2.08693 2.66540 2.07076 2.68771 2.68652 2.07012 2.66894 2.07169 2.66812 2.06999 2.67228 2.07120 2.67261 2.07111 2.07070 1.94114 1.98332 1.95058 1.95211 1.91777 1.92537 1.87540 1.92503 1.86549 2.07455 2.12699 2.08107 1.90692 1.89252 1.95240 1.91530 1.92215 1.87393 2.12651 2.09832 2.05765 1.98398 1.93691 1.89281 1.88162 1.90903 1.85511 2.08396 2.14142 2.05779 2.10587 2.08303 2.09427 1.91416 1.97830 1.91580 1.88083 1.88475 1.88744 2.11235 2.07622 2.09422 2.09385 2.12774 2.06079 2.08471 2.10100 2.09744 2.11283 2.07808 2.09209 2.11162 2.08459 2.08657 2.09800 2.08990 2.09529 2.09975 2.08831 2.09509 2.08334 2.09987 2.09998 -1.16618 3.03005 0.96679 2.89769 0.81073 -1.25253 0.78730 -1.33708 2.91459 3.02436 0.89998 -1.13154 -3.06461 1.11582 -0.99659 1.00419 -1.09857 3.07221 -0.36442 2.74050 1.71684 -1.46142 -2.51393 0.59099 0.93034 3.00318 -1.22070 -1.17576 0.89708 2.95639 3.08004 -1.13031 0.92900 0.00542 3.10563 -3.10048 -0.00028 -3.09420 0.03944 0.01059 -3.13896 -0.20774 1.94708 -2.32601 2.97432 -1.15404 0.85605 -0.00679 3.13798 3.09502 -0.04340 -0.01422 -3.12575 3.13495 0.02342 -2.26279 0.92272 0.87096 -2.22672 0.00335 3.13628 -3.14144 -0.00850 0.00725 -3.12570 3.11848 -0.01447 -3.10793 0.05418 -0.00859 -3.12967 3.10272 -0.00825 0.00424 -3.10672 0.00589 -3.13199 3.12681 -0.01108 0.00282 -3.13124 3.11375 -0.02031 0.00135 3.14040 3.13922 -0.00492 -0.00565 3.13848 3.12838 -0.01067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.007778 0.001680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.842572e-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 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 4 6 9 3 4 18 19 5 7 20 21 6 8 22 23 10 11 12 24 25 26 27 12 28 13 14 29 15 30 16 31 17 32 17 33 34 1.4791 1.4759 1.4725 1.5258 1.5385 1.107 1.1059 1.4219 1.4326 1.1055 1.1218 1.5262 1.4162 1.1255 1.1079 1.4196 1.4988 1.4085 1.0975 1.1055 1.1209 1.1044 1.4105 1.0958 1.4223 1.4217 1.0955 1.4124 1.0963 1.4119 1.0954 1.4141 1.096 1.4143 1.096 1.0958 -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|-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 4 4 6 3 3 3 4 4 18 2 2 5 1 1 1 2 2 20 3 3 6 1 1 1 5 5 22 3 3 10 5 5 12 1 1 1 25 25 26 7 7 12 7 7 13 8 8 10 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 6 9 9 4 18 19 18 19 19 5 7 7 2 20 21 20 21 21 6 8 8 5 22 23 22 23 23 10 11 11 12 24 24 25 26 27 26 27 27 12 28 28 13 14 14 10 29 29 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 111.2682 113.6662 111.767 111.8382 109.8808 110.3333 107.4376 110.2842 106.9039 118.8453 121.8786 119.2423 109.2653 108.4328 111.8921 109.724 110.114 107.3656 121.8559 120.2266 117.8767 113.6975 110.9843 108.4442 107.7964 109.3657 106.2885 119.3935 122.7117 117.8932 120.6524 119.3535 119.9938 109.6835 113.3532 109.7751 107.7571 107.9748 108.1373 121.0324 118.9676 119.9777 119.963 121.9203 118.07 119.4479 120.3788 120.1715 121.0598 119.0725 119.8573 120.9893 119.4437 119.5437 120.2064 119.7396 120.0536 120.3087 119.6522 120.0377 119.3637 120.3174 120.3188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 4 4 18 18 19 19 3 3 3 18 18 18 19 19 19 2 2 7 7 2 2 5 5 3 3 3 8 8 8 3 3 6 6 3 3 11 11 3 3 10 10 5 5 24 24 7 7 28 28 7 7 14 14 7 7 13 13 11 11 30 30 11 11 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 20 21 2 20 21 5 22 23 5 22 23 25 26 27 25 26 27 5 7 5 7 5 7 1 20 21 1 20 21 1 20 21 6 8 6 8 10 11 10 11 1 22 23 1 22 23 12 24 12 24 12 28 12 28 13 14 13 14 10 29 10 29 8 29 8 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -66.7401 173.7 55.4715 166.0263 46.4663 -71.7621 44.92 -76.8046 166.7988 173.1807 51.4561 -64.9404 -175.5114 64.0065 -57.0281 57.5149 -62.9671 175.9982 -20.9675 156.9012 98.2554 -83.8758 -144.1155 33.7532 53.3696 172.1292 -69.9037 -67.286 51.4736 169.4407 176.5454 -64.6951 53.2721 0.2835 177.9113 -177.6424 -0.0146 -177.2567 2.2656 0.6039 -179.8738 -11.7264 111.7528 -133.0927 170.5923 -65.9285 49.2259 -0.3881 179.8124 177.3326 -2.4669 -0.8122 -179.0946 179.6425 1.3602 -129.6797 52.8551 49.8494 -127.6158 0.1904 179.7043 -180.0114 -0.4976 0.4151 -179.0998 178.6803 -0.8346 -178.061 3.1134 -0.4993 -179.3249 177.7596 -0.4781 0.2483 -177.9894 0.3402 -179.453 179.1567 -0.6365 0.1628 -179.4069 178.3987 -1.171 0.0809 179.9256 179.8734 -0.2819 -0.3295 179.8258 179.2385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:9,17,15,16,12,13,14,8,10,2,4,6,11,5,7,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:34NCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s3;s5;s1;s7;s7;s8s10;s11;s11;s13;s14;s15s16;s2;s2;s4;s4;s6;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455715 0.000000 2.848982 1.506581 0.000000 1.468079 1.532092 2.531675 0.000000 2.493878 2.525371 1.405514 2.845021 0.000000 1.473592 2.933112 2.533400 2.412858 1.511640 0.000000 4.239628 2.519118 1.400933 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15940 0.83085 0.83547 0.74246 0.91922 0.89619 1.20092 0.06029 0.03869 0.37599 1.17418 0.81407 0.72280 0.63834 0.89746 0.87685 0.93268 0.11404 0.13416 0.19992 1.17433 0.81368 0.75075 0.42674 0.92214 0.91098 0.77641 -0.04682 0.02447 0.20793 1.17430 0.81415 0.73073 0.62935 0.83902 0.91399 0.89684 0.03309 0.19000 0.20404 1.17433 0.81376 0.75491 0.39189 0.90825 0.92897 0.77094 -0.13454 -0.12376 0.21065 1.17426 0.81407 0.73070 0.66194 0.91599 0.81740 0.93565 0.15759 0.08669 0.22196 1.17425 0.81371 0.75381 0.40886 0.92490 0.93570 0.78841 -0.17149 -0.09114 0.23230 1.17433 0.81400 0.74943 0.55322 0.93834 0.92716 0.77498 0.17913 0.06961 0.25241 1.17425 0.81426 0.73700 0.67244 0.84045 0.92040 0.94041 0.12688 0.20452 0.21130 1.17434 0.81396 0.75224 0.53258 0.94123 0.92592 0.77096 0.19197 0.06880 0.25164 1.17428 0.81373 0.75514 0.43731 0.89846 0.81015 0.93272 -0.08051 0.14780 -0.18060 1.17437 0.81410 0.75399 0.50893 0.92441 0.94348 0.76196 -0.04575 0.16261 0.24433 1.17435 0.81395 0.75220 0.53110 0.89464 0.80273 0.93796 0.10723 0.20734 0.18923 1.17435 0.81396 0.75247 0.53314 0.89545 0.80119 0.93866 0.11163 0.19980 0.18722 1.17438 0.81411 0.75585 0.50725 0.89229 0.79290 0.93944 0.06714 0.19299 0.09287 1.17438 0.81410 0.75586 0.50957 0.89198 0.79263 0.93988 0.06357 0.19539 0.09467 1.17438 0.81414 0.75470 0.52056 0.90511 0.80211 0.91950 0.16686 0.22280 -0.02991 0.51482 0.23775 0.51640 0.25497 0.52014 0.25307 0.52026 0.28731 0.51753 0.28518 0.51870 0.24395 0.52135 0.23938 0.51708 0.25568 0.51808 0.29202 0.51717 0.24726 0.51970 0.22399 0.52125 0.24796 0.51940 0.22764 0.51932 0.22688 0.52101 0.24784 0.52094 0.24768 0.52071 0.24736 0.4860 0.6502 0.9223 1.2287 -89.8784 -96.2228 -99.4343 -2.3861 2.5324 1.2838 5.3001 -1.0443 -4.2558 -2.3861 2.5324 1.2838 -11.7894 -29.8106 -1.8328 3.8674 13.5880 2.8267 -28.6519 1.7056 -1.3988 3.5907 -4072.1475 -1362.8647 -371.7405 -144.7785 -18.9781 -9.0727 -9.0303 -0.4119 -3.0807 -925.3945 -762.0731 -336.1722 4.0931 -4.2055 -27.7379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:9,17,15,16,12,13,14,8,10,2,4,6,11,5,7,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:34NCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s3;s5;s1;s7;s7;s8s10;s11;s11;s13;s14;s15s16;s2;s2;s4;s4;s6;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460915 0.000000 2.885235 1.525751 0.000000 1.479088 1.538451 2.537927 0.000000 2.513570 2.538330 1.421924 2.831913 0.000000 1.475908 2.963779 2.577150 2.439201 1.526159 0.000000 4.316086 2.586267 1.432554 3.855349 2.462565 3.879353 0.000000 3.803759 3.846346 2.460694 4.225279 1.416204 2.521104 2.834801 0.000000 1.472547 3.791391 4.335208 2.470759 3.816204 2.441023 5.767448 4.960325 0.000000 5.160506 3.876143 2.462467 4.959362 2.823951 4.348349 1.419603 2.434466 6.563702 0.000000 5.280909 3.048918 2.572790 4.510746 3.858212 5.149397 1.498798 4.332309 6.714678 2.500489 0.000000 4.965161 4.374879 2.850170 5.116718 2.454245 3.829382 2.463577 1.408472 6.235394 1.410480 3.811565 0.000000 6.433523 4.193587 3.710512 5.534935 4.890873 6.217833 2.529543 5.169554 7.825833 3.058503 1.422276 4.418403 0.000000 5.483588 3.175794 3.209515 4.699228 4.563052 5.662867 2.553584 5.244170 6.874455 3.656973 1.421665 4.885253 2.438628 0.000000 7.526415 5.145708 4.936632 6.507416 6.206563 7.475021 3.833720 6.557522 8.890039 4.405145 2.467896 5.791487 1.412384 2.820307 0.000000 6.732729 4.356750 4.571572 5.814392 5.951138 7.020089 3.848484 6.615543 8.065812 4.838302 2.466109 6.153661 2.818246 1.411929 2.441599 0.000000 7.662463 5.219288 5.292881 6.634018 6.661073 7.829272 4.355808 7.185778 9.002607 5.149327 2.857661 6.543613 2.450364 2.451392 1.414118 1.414309 0.000000 2.736284 1.107006 2.168438 2.147791 3.115472 3.449036 3.059804 4.384640 4.002178 4.347537 3.328986 4.887177 4.623824 3.001315 5.427398 4.132626 5.231135 0.000000 3.424060 1.105859 2.173344 2.183888 3.385059 3.931164 2.751023 4.571786 4.630503 4.126684 2.721321 4.873398 3.629994 2.832831 4.411720 3.784509 4.481919 1.777722 0.000000 2.108073 2.176476 3.486368 1.105533 3.898211 3.383472 4.721040 5.304920 2.612574 5.927873 5.138891 6.177333 6.150952 5.078441 6.954024 6.027614 6.904760 2.421069 2.550070 0.000000 2.164098 2.193654 2.880812 1.121757 3.057675 2.696342 4.072954 4.304938 2.866363 5.063252 4.754529 5.168142 5.550192 5.192439 6.558391 6.260514 6.876730 3.082448 2.490711 1.794666 0.000000 2.152897 3.623945 3.230216 2.859644 2.155469 1.125550 4.435328 2.834434 2.657899 4.779003 5.718808 4.139906 6.611736 6.398964 7.900321 7.723761 8.396805 4.310565 4.422596 3.788237 2.670729 0.000000 2.107224 3.840644 3.356592 3.377661 2.162852 1.107893 4.550955 2.735363 2.717710 4.829728 5.879004 4.101040 7.011794 6.320838 8.283103 7.706281 8.593238 4.101324 4.880086 4.198183 3.754636 1.787116 0.000000 4.138108 4.713272 3.450266 4.825113 2.175797 2.696954 3.932324 1.097540 5.050147 3.431146 5.429783 2.175765 6.239172 6.318676 7.635073 7.699253 8.282561 5.226409 5.509143 5.887829 4.854439 2.795991 2.576698 0.000000 2.118289 4.560020 4.884380 3.417178 4.137160 2.674396 6.290437 5.089842 1.105496 6.936031 7.350593 6.435110 8.522063 7.504299 9.637822 8.750881 9.745983 4.650673 5.503899 3.626593 3.862490 2.944484 2.479571 4.986369 0.000000 2.175600 4.279357 4.753393 2.824032 4.162211 2.779867 6.152716 5.207416 1.120856 6.883175 7.127403 6.492409 8.101206 7.445132 9.192021 8.620648 9.431343 4.718912 4.979896 3.014801 2.770990 2.518298 3.192110 5.216940 1.798402 0.000000 2.118598 4.028069 4.887398 2.708503 4.626632 3.395536 6.301090 5.872546 1.104378 7.251197 7.060114 7.077929 8.192318 7.025941 9.132731 8.103624 9.098362 4.057178 4.755683 2.377237 3.239205 3.700219 3.691117 6.058485 1.787540 1.801845 0.000000 6.227668 4.755835 3.451165 5.942710 3.919605 5.444101 2.173215 3.429001 7.643890 1.095804 2.676760 2.175961 2.828666 3.833240 4.033817 4.790117 4.880521 5.165837 4.844563 6.866634 6.024339 5.851595 5.902319 4.338878 8.024836 7.960327 8.302686 0.000000 5.937559 5.470300 3.945617 6.172787 3.447708 4.698666 3.454277 2.178168 7.136752 2.177761 4.677934 1.095469 5.105089 5.777381 6.433555 6.977431 7.267527 5.963517 5.949241 7.244876 6.175697 4.905396 4.824072 2.511154 7.244418 7.349758 8.031180 2.508623 0.000000 6.640938 4.614625 3.908431 5.798813 4.872241 6.228832 2.725553 4.940918 7.998812 2.866503 2.177164 4.089411 1.096294 3.432282 2.176784 3.914480 3.442109 5.226378 4.119271 6.528658 5.634724 6.462676 7.033914 5.944218 8.679032 8.151841 8.478272 2.556095 4.649779 0.000000 4.925153 2.857101 3.038229 4.328814 4.284629 5.224849 2.770947 5.084208 6.284707 3.914316 2.179912 4.941232 3.433847 1.095387 3.915382 2.172243 3.439719 2.339791 2.835111 4.645617 5.029539 6.094043 5.768514 6.096953 6.831700 6.984055 6.382927 4.280728 5.877127 4.340820 0.000000 8.437201 6.090204 5.837441 7.378344 7.044053 8.326484 4.703939 7.296476 9.776200 5.098641 3.456070 6.444325 2.175303 3.916314 1.096035 3.437320 2.180243 6.454516 5.306174 7.832741 7.311195 8.656841 9.162280 8.344579 10.549408 9.998129 10.041780 4.598134 6.980590 2.501885 5.011403 0.000000 7.149672 4.878943 5.284297 6.271545 6.641934 7.592426 4.725367 7.388845 8.414513 5.752862 3.453889 7.014282 3.914168 2.173914 3.437111 1.095991 2.180206 4.435455 4.367430 6.329094 6.838604 8.372723 8.219846 8.448564 9.074727 9.053998 8.329804 5.742278 7.852393 5.010426 2.494350 4.346851 0.000000 8.651827 6.200463 6.367652 7.576530 7.746249 8.885896 5.451523 8.280765 9.957543 6.214647 3.953428 7.616021 3.444512 3.445139 2.182848 2.183035 1.095768 6.158888 5.410521 7.755475 7.814984 9.451208 9.655665 9.377314 10.724052 10.387237 9.986146 5.877493 8.307743 4.348408 4.344599 2.516161 2.516105 0.000000 0.8739496 0.2909617 0.2316553 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= 200 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8523 LenP2D= 28216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.440116015397 -673.545693310203 -0.105577294805 -673.701602759625 -0.155909449422 -673.701812792744 -0.000210033119 -673.705654529913 -0.003841737169 -673.705795736386 -0.000141206473 -673.705831497173 -0.000035760787 -673.705860350388 -0.000028853215 -673.705860580878 -0.000000230489 -673.705860882147 -0.000000301269 -673.705861139044 -0.000000256897 -673.705861144411 -0.000000005367 -673.705861144989 -0.000000000578 -673.705861145062 -0.000000000073 -673.705861145031 0.000000000031 -673.705861145070 -0.000000000039 -673.705861145 16 6.711519650584e+02 -3.834040383649e+03 1.354522753262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91205575e-01 2.55793968e-01 3.62869833e-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 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 0.001169608 0.001484571 -0.003602858 0.005258922 0.003663689 0.004634865 0.005233374 0.007806158 -0.001719884 -0.008574686 -0.001962907 -0.010774824 0.003816799 0.004024003 0.002789895 -0.004950439 -0.000384395 -0.012447237 0.006315751 -0.011190852 0.001199765 0.006664248 -0.002371884 -0.000355772 0.002210693 0.001710208 -0.010641496 -0.003680324 -0.011889054 -0.000361675 0.001449836 0.003193527 -0.000490672 0.003441865 -0.011545170 0.000449275 -0.004624983 0.002294313 0.013447664 -0.003886457 0.002726602 -0.013257596 -0.005760223 0.002609117 0.009841260 -0.005475735 0.002645348 -0.009854119 -0.012287041 0.006620623 -0.000128282 -0.001988832 0.004135841 -0.004391425 -0.008300757 0.001323258 0.001308620 0.003700037 0.005118768 -0.002398340 0.000942615 -0.001276642 0.014880357 0.007482698 -0.001417290 0.014158719 0.005905356 -0.001935783 -0.001956440 0.006766089 -0.002305685 -0.000465405 0.004357521 -0.004232155 -0.002540043 0.005712227 0.000897995 0.014216174 -0.001994765 0.005637316 -0.001256230 -0.006183021 0.000242113 -0.000123033 0.000153822 -0.006653125 -0.000144250 0.004702722 -0.002726798 0.003437967 0.004802960 -0.002550230 -0.003391458 -0.003240212 0.001465454 0.005862698 -0.003061782 0.001607696 -0.005881096 -0.006077887 0.003235369 -0.000045123 0.014880357 0.005825076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.718492304103 -673.718506799151 -0.000014495049 -673.718506439853 0.000000359298 -673.718507006628 -0.000000566775 -673.718507011687 -0.000000005059 -673.718507015663 -0.000000003976 -673.718507015893 -0.000000000230 -673.718507015913 -0.000000000020 -673.718507015909 0.000000000003 -673.718507016 9 6.701129922176e+02 -3.797420466684e+03 1.336802276272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.986958 -9.921376 -9.915969 -9.913928 -9.909803 -9.909503 -9.909248 -9.908342 -9.905224 -9.905059 -9.904731 -9.902788 -9.902774 -9.899097 -9.897828 -9.896774 -9.891361 -0.843190 -0.785158 -0.765574 -0.708658 -0.701823 -0.674584 -0.671992 -0.644038 -0.623295 -0.577170 -0.557709 -0.552594 -0.537337 -0.513584 -0.485703 -0.465540 -0.440667 -0.432220 -0.419319 -0.407340 -0.405382 -0.399185 -0.381644 -0.379886 -0.371599 -0.368803 -0.360853 -0.354694 -0.339689 -0.332515 -0.327282 -0.319267 -0.316453 -0.305596 -0.303688 -0.293020 -0.279213 -0.277483 -0.235090 -0.224313 -0.208349 -0.201159 -0.159689 -0.052716 -0.036523 -0.026508 -0.013440 0.075569 0.086465 0.093883 0.100269 0.102771 0.108153 0.114606 0.122504 0.131112 0.132927 0.139859 0.141574 0.146400 0.153863 0.156176 0.162479 0.174190 0.175211 0.179163 0.185325 0.195933 0.202678 0.209102 0.211613 0.218432 0.221120 0.228559 0.234428 0.239299 0.242587 0.262844 0.269643 0.274238 0.282711 0.292979 0.297397 0.299509 0.314184 0.318949 0.324960 0.329811 0.336756 0.342920 0.348878 0.362622 0.366363 0.370587 0.374658 0.377736 0.384196 0.386612 0.389976 0.399647 0.401961 0.408162 0.410791 0.420097 0.421618 0.428293 0.432983 0.443697 0.452561 0.459789 0.470550 0.489353 0.497637 0.498903 0.516714 0.529146 0.551445 0.556266 0.569589 0.574847 0.595945 0.611496 0.621278 0.630681 0.641977 0.652855 0.667189 0.678966 0.700955 0.732668 0.744676 0.754568 0.764721 0.802272 0.826288 0.855555 0.860642 0.894471 0.914924 0.926230 0.934281 0.949790 0.951368 0.964536 0.971273 0.989075 1.013873 1.033677 1.036839 1.048207 1.082933 1.103672 1.130144 1.143240 1.147639 1.155612 1.186533 1.194044 1.206677 1.224037 1.241781 1.251493 1.261305 1.282370 1.354109 1.373081 1.464202 1.487442 1.500557 1.570379 22.302889 22.443594 22.540107 22.557049 22.566435 22.581711 22.602804 22.626451 22.642623 22.669389 22.679308 22.694648 22.727053 22.740799 22.781493 22.818857 31.542580 22.049269 15.957023 15.958100 15.954102 15.957480 15.954031 15.953735 15.954000 15.955813 15.955483 15.956404 15.954028 15.955004 15.955301 15.954488 15.954310 15.955741 1.704660 1.489218 1.505598 1.505717 1.541427 1.558856 1.605053 1.625297 1.538975 1.493490 1.460597 1.467052 1.495829 1.431737 1.440338 1.031861 1.127916 1.214014 1.109194 1.225486 1.290831 1.319654 1.261905 1.309091 1.186502 1.184258 1.265387 1.064773 1.278405 1.256494 1.111847 1.205838 1.179000 1.362779 1.261423 1.209007 1.522393 1.483204 1.179545 1.137250 1.199458 1.232871 1.647954 1.403969 1.371978 1.433366 1.475825 1.154571 1.377095 1.356950 1.291308 1.416512 1.448714 1.325086 1.258349 1.245809 1.137641 1.177040 1.135278 1.281483 1.142833 1.235244 1.034207 1.156620 1.247035 1.290162 1.337932 1.190417 1.300398 1.307094 1.223484 1.394166 1.322754 1.565960 1.235918 1.383084 1.478854 1.211541 1.280557 1.274547 1.400462 1.421967 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2017-04-30T22:57:28.000+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 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 -0.059481 -0.504515 0.039385 -0.425509 0.304588 -0.516245 0.230676 -0.432610 -0.641906 -0.423648 0.291518 -0.242426 -0.410706 -0.407856 -0.229220 -0.232045 -0.250222 0.247431 0.228630 0.226789 0.192428 0.197292 0.237342 0.239272 0.227232 0.189895 0.235571 0.256316 0.230797 0.252961 0.253800 0.231153 0.231378 0.231935 0.00000 -9.90950 -9.90925 -9.90834 -9.90522 -9.90506 -9.90473 -9.90279 -9.90277 -9.89910 -9.89783 -9.89677 -9.89136 -0.84319 -0.78516 -0.76557 -0.70866 -0.70182 -0.67458 -0.67199 -0.64404 -0.62330 -0.57717 -0.55771 -0.55259 -0.53734 -0.51358 -0.48570 -0.46554 -0.44067 -0.43222 -0.41932 -0.40734 -0.40538 -0.39919 -0.38164 -0.37989 -0.37160 -0.36880 -0.36085 -0.35469 -0.33969 -0.33251 -0.32728 -0.31927 -0.31645 -0.30560 -0.30369 -0.29302 -0.27921 -0.27748 -0.23509 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1.28237 1.35411 1.37308 1.46420 1.48744 1.50056 1.57038 22.30289 22.44359 22.54011 22.55705 22.56644 22.58171 22.60280 22.62645 22.64262 22.66939 22.67931 22.69465 22.72705 22.74080 22.78149 22.81886 31.54258 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.98696 -9.92138 -9.91597 -9.91393 -9.90980 -9.90950 -9.90925 -9.90834 -9.90522 -9.90506 -9.90473 -9.90279 -9.90277 -9.89910 -9.89783 -9.89677 -9.89136 -0.84319 -0.78516 -0.76557 -0.70866 -0.70182 -0.67458 -0.67199 -0.64404 -0.62330 -0.57717 -0.55771 -0.55259 -0.53734 -0.51358 -0.48570 -0.46554 -0.44067 -0.43222 -0.41932 -0.40734 -0.40538 -0.39919 -0.38164 -0.37989 -0.37160 -0.36880 -0.36085 -0.35469 -0.33969 -0.33251 -0.32728 -0.31927 -0.31645 -0.30560 -0.30369 -0.29302 -0.27921 -0.27748 -0.23509 -0.22431 -0.20835 -0.20116 -0.15969 -0.05272 -0.03652 -0.02651 -0.01344 0.07557 0.08646 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15938 0.83091 0.83160 0.73513 0.91892 0.89402 1.20291 0.07030 0.04652 0.38624 1.17423 0.81410 0.72257 0.65200 0.89611 0.86637 0.92375 0.11349 0.13290 0.18749 1.17438 0.81373 0.74745 0.47056 0.90965 0.89820 0.77154 -0.05747 -0.00379 0.21056 1.17434 0.81417 0.72907 0.65091 0.83030 0.90214 0.89459 0.03655 0.17823 0.21344 1.17437 0.81382 0.75314 0.42432 0.89911 0.91789 0.77024 -0.13948 -0.11043 0.21420 1.17431 0.81411 0.72849 0.67821 0.90570 0.81458 0.92485 0.15438 0.08727 0.21093 1.17435 0.81380 0.74993 0.47050 0.90140 0.91633 0.78415 -0.15566 -0.12821 0.23944 1.17437 0.81403 0.74953 0.56059 0.93179 0.91645 0.77182 0.16699 0.05923 0.24950 1.17429 0.81431 0.73531 0.68297 0.82763 0.91511 0.93334 0.12193 0.19912 0.21931 1.17438 0.81399 0.75129 0.55796 0.93594 0.91207 0.76662 0.17307 0.07315 0.25639 1.17437 0.81384 0.75176 0.47687 0.89060 0.82580 0.87844 -0.08029 0.09997 -0.13198 1.17440 0.81413 0.75264 0.52773 0.91493 0.93428 0.76234 -0.02679 0.15682 0.24684 1.17440 0.81399 0.75155 0.56359 0.89641 0.82442 0.88801 0.07174 0.22881 0.20272 1.17439 0.81398 0.75236 0.55266 0.91215 0.81304 0.88590 0.10535 0.17998 0.18989 1.17442 0.81414 0.75461 0.52653 0.90563 0.81296 0.88504 0.09571 0.14443 0.11755 1.17441 0.81413 0.75426 0.52715 0.89687 0.81959 0.88809 0.01079 0.22497 0.13260 1.17442 0.81417 0.75469 0.53679 0.91438 0.81746 0.87034 0.14810 0.17850 0.03623 0.51181 0.26399 0.51063 0.26065 0.51649 0.26602 0.51074 0.29838 0.50717 0.30670 0.51437 0.24960 0.51670 0.25104 0.51306 0.26376 0.50847 0.30541 0.51356 0.25712 0.51642 0.23295 0.51653 0.25736 0.51585 0.23611 0.51691 0.24462 0.51625 0.25887 0.51631 0.25764 0.51604 0.25548 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 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 -0.075921 -0.483016 0.065180 -0.423743 0.282814 -0.492824 0.233983 -0.394294 -0.623307 -0.414871 0.300613 -0.257323 -0.415625 -0.379699 -0.231015 -0.242872 -0.245079 0.224202 0.228715 0.217492 0.190876 0.186128 0.236034 0.232266 0.223180 0.186122 0.229323 0.250636 0.226112 0.248035 0.238466 0.224883 0.226047 0.228483 0.00000 2.44467230e-01 2.42546246e-01 2.86407130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6214 0.6165 0.7280 1.1385 -88.1960 -95.0521 -102.1994 -1.3254 0.2930 -3.3724 6.9531 0.0971 -7.0502 -1.3254 0.2930 -3.3724 -17.2086 -28.7416 -11.5115 4.1046 8.4128 8.5280 -20.9990 -0.1588 -3.5452 12.6914 -4297.1907 -1394.4042 -357.1560 -148.0276 -29.0418 -40.0174 86.2331 41.3958 112.4842 -980.3260 -826.6823 -321.6996 4.6669 25.8678 -24.7805 0 -673.718507 4.21E-9 2.119E-5 5.1694866,0.0721687,-5.2416553,-0.9854304,0.2178544,-2.5072709 C01 [X(C16H17N1)] 0.2444672 0.2425462 0.2864071 @ 0.000034185 -0.000056673 -0.000075852 0.000054696 0.000002330 -0.000038470 0.000029874 0.000029723 0.000033288 -0.000095216 0.000026989 0.000043566 -0.000002577 -0.000009583 -0.000013875 -0.000031384 0.000016599 -0.000010355 0.000029163 -0.000051530 0.000023711 -0.000033989 -0.000002507 0.000013215 0.000025498 0.000032771 -0.000014339 0.000005169 0.000015822 -0.000001506 -0.000039224 0.000003923 -0.000011791 0.000017215 -0.000005532 0.000003192 -0.000009200 0.000008781 0.000008008 0.000001731 0.000007404 -0.000005263 0.000008823 -0.000001757 -0.000005994 0.000009390 -0.000005599 0.000006802 0.000008222 -0.000017686 0.000000298 -0.000024135 0.000003100 0.000005746 -0.000026641 -0.000006631 0.000001973 0.000011756 0.000001716 0.000003487 0.000014721 -0.000004937 -0.000017782 0.000000703 0.000006842 0.000019856 0.000010584 0.000004959 0.000023566 0.000005585 0.000005116 -0.000004796 -0.000015633 -0.000003541 0.000001276 -0.000002424 0.000004957 -0.000005629 -0.000011389 -0.000005289 -0.000000671 -0.000000225 0.000006274 0.000004849 0.000004224 0.000006001 0.000004708 0.000008691 0.000003365 -0.000000828 0.000011605 -0.000004744 0.000004727 0.000001087 0.000002008 -0.000001136 -0.000001244 -0.000009067 0.000001717 0.000000360 -0.000003606 0.000004303 206.1778999999999 AuxInfo=1/0/N:9,17,15,16,12,13,14,8,10,2,4,6,11,5,7,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:34NCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s3;s5;s1;s7;s7;s8s10;s11;s11;s13;s14;s15s16;s2;s2;s4;s4;s6;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000032408 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:9,17,15,16,12,13,14,8,10,2,4,6,11,5,7,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:34NCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s3;s5;s1;s7;s7;s8s10;s11;s11;s13;s14;s15s16;s2;s2;s4;s4;s6;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1027.inp" -scrdir="/scratch/" chk=000032408-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032408 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 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 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 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 (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| 0.000148 0.000061 0.043957 0.012874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.010335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.7866790106 204 476 204 60 60 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 34 34 34 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 0 206.1778999999999 AuxInfo=1/0/N:9,17,15,16,12,13,14,8,10,2,4,6,11,5,7,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:34NCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s3;s5;s1;s7;s7;s8s10;s11;s11;s13;s14;s15s16;s2;s2;s4;s4;s6;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460916 0.000000 2.885236 1.525750 0.000000 1.479089 1.538452 2.537927 0.000000 2.513571 2.538329 1.421924 2.831913 0.000000 1.475908 2.963779 2.577150 2.439201 1.526159 0.000000 4.316086 2.586267 1.432554 3.855349 2.462565 3.879353 0.000000 3.803760 3.846346 2.460694 4.225279 1.416204 2.521104 2.834801 0.000000 1.472547 3.791392 4.335208 2.470759 3.816204 2.441022 5.767448 4.960325 0.000000 5.160507 3.876142 2.462467 4.959362 2.823951 4.348349 1.419603 2.434466 6.563703 0.000000 5.280910 3.048919 2.572791 4.510746 3.858213 5.149397 1.498798 4.332310 6.714679 2.500489 0.000000 4.965162 4.374878 2.850171 5.116718 2.454245 3.829382 2.463577 1.408473 6.235395 1.410480 3.811565 0.000000 6.433524 4.193587 3.710513 5.534935 4.890874 6.217833 2.529543 5.169555 7.825834 3.058503 1.422276 4.418403 0.000000 5.483588 3.175793 3.209514 4.699228 4.563051 5.662866 2.553583 5.244170 6.874455 3.656973 1.421665 4.885252 2.438627 0.000000 7.526415 5.145707 4.936632 6.507415 6.206562 7.475021 3.833720 6.557522 8.890039 4.405144 2.467895 5.791486 1.412383 2.820307 0.000000 6.732729 4.356750 4.571573 5.814391 5.951137 7.020090 3.848485 6.615543 8.065813 4.838302 2.466109 6.153661 2.818246 1.411930 2.441598 0.000000 7.662464 5.219288 5.292881 6.634018 6.661072 7.829272 4.355808 7.185778 9.002607 5.149327 2.857660 6.543613 2.450364 2.451393 1.414118 1.414309 0.000000 2.736284 1.107005 2.168437 2.147790 3.115471 3.449035 3.059803 4.384640 4.002177 4.347537 3.328987 4.887177 4.623824 3.001315 5.427398 4.132626 5.231135 0.000000 3.424060 1.105860 2.173345 2.183888 3.385058 3.931164 2.751024 4.571786 4.630504 4.126685 2.721323 4.873398 3.629994 2.832831 4.411720 3.784509 4.481919 1.777722 0.000000 2.108073 2.176476 3.486367 1.105533 3.898211 3.383472 4.721039 5.304920 2.612575 5.927872 5.138891 6.177333 6.150951 5.078440 6.954023 6.027613 6.904760 2.421068 2.550069 0.000000 2.164098 2.193654 2.880812 1.121757 3.057675 2.696342 4.072954 4.304939 2.866363 5.063253 4.754530 5.168143 5.550192 5.192438 6.558391 6.260514 6.876730 3.082448 2.490710 1.794666 0.000000 2.152897 3.623945 3.230216 2.859644 2.155469 1.125550 4.435328 2.834434 2.657899 4.779003 5.718808 4.139906 6.611737 6.398964 7.900321 7.723761 8.396805 4.310565 4.422596 3.788237 2.670730 0.000000 2.107224 3.840644 3.356592 3.377661 2.162852 1.107894 4.550955 2.735363 2.717710 4.829728 5.879005 4.101041 7.011794 6.320838 8.283103 7.706281 8.593238 4.101324 4.880086 4.198183 3.754637 1.787117 0.000000 4.138109 4.713272 3.450266 4.825114 2.175798 2.696954 3.932324 1.097540 5.050148 3.431146 5.429784 2.175765 6.239172 6.318676 7.635072 7.699253 8.282561 5.226409 5.509144 5.887829 4.854440 2.795992 2.576699 0.000000 2.118288 4.560019 4.884379 3.417178 4.137160 2.674396 6.290437 5.089842 1.105496 6.936031 7.350594 6.435110 8.522062 7.504298 9.637821 8.750881 9.745982 4.650672 5.503898 3.626592 3.862490 2.944484 2.479571 4.986369 0.000000 2.175600 4.279358 4.753393 2.824032 4.162211 2.779866 6.152715 5.207416 1.120856 6.883175 7.127403 6.492409 8.101206 7.445131 9.192021 8.620648 9.431343 4.718911 4.979896 3.014802 2.770990 2.518298 3.192109 5.216940 1.798402 0.000000 2.118598 4.028069 4.887398 2.708502 4.626632 3.395535 6.301090 5.872546 1.104378 7.251197 7.060114 7.077929 8.192318 7.025941 9.132730 8.103624 9.098362 4.057177 4.755682 2.377238 3.239205 3.700219 3.691117 6.058485 1.787540 1.801845 0.000000 6.227668 4.755835 3.451165 5.942710 3.919605 5.444101 2.173215 3.429001 7.643890 1.095803 2.676760 2.175961 2.828666 3.833239 4.033816 4.790117 4.880520 5.165837 4.844563 6.866633 6.024339 5.851595 5.902320 4.338878 8.024836 7.960327 8.302686 0.000000 5.937559 5.470300 3.945617 6.172787 3.447708 4.698666 3.454277 2.178168 7.136752 2.177761 4.677934 1.095468 5.105090 5.777381 6.433555 6.977431 7.267527 5.963517 5.949241 7.244875 6.175697 4.905396 4.824072 2.511153 7.244417 7.349758 8.031180 2.508623 0.000000 6.640939 4.614625 3.908431 5.798813 4.872241 6.228832 2.725553 4.940919 7.998812 2.866503 2.177164 4.089411 1.096294 3.432281 2.176784 3.914480 3.442109 5.226378 4.119271 6.528657 5.634724 6.462676 7.033914 5.944218 8.679031 8.151841 8.478272 2.556095 4.649779 0.000000 4.925153 2.857102 3.038229 4.328814 4.284629 5.224849 2.770947 5.084208 6.284708 3.914316 2.179912 4.941232 3.433847 1.095387 3.915382 2.172243 3.439719 2.339792 2.835112 4.645617 5.029540 6.094044 5.768514 6.096953 6.831699 6.984055 6.382927 4.280728 5.877127 4.340820 0.000000 8.437202 6.090204 5.837442 7.378344 7.044053 8.326484 4.703940 7.296477 9.776201 5.098641 3.456070 6.444325 2.175303 3.916314 1.096036 3.437320 2.180243 6.454516 5.306174 7.832741 7.311195 8.656841 9.162280 8.344579 10.549408 9.998129 10.041780 4.598134 6.980590 2.501885 5.011403 0.000000 7.149673 4.878943 5.284297 6.271545 6.641933 7.592427 4.725367 7.388845 8.414513 5.752862 3.453889 7.014282 3.914167 2.173915 3.437111 1.095991 2.180206 4.435456 4.367431 6.329094 6.838604 8.372724 8.219846 8.448564 9.074727 9.053998 8.329804 5.742278 7.852393 5.010426 2.494351 4.346851 0.000000 8.651827 6.200462 6.367652 7.576530 7.746248 8.885896 5.451523 8.280765 9.957543 6.214646 3.953427 7.616021 3.444512 3.445139 2.182848 2.183035 1.095768 6.158888 5.410522 7.755475 7.814984 9.451208 9.655665 9.377314 10.724051 10.387237 9.986146 5.877493 8.307743 4.348408 4.344599 2.516162 2.516105 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:9,17,15,16,12,13,14,8,10,2,4,6,11,5,7,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:34NCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s3;s5;s1;s7;s7;s8s10;s11;s11;s13;s14;s15s16;s2;s2;s4;s4;s6;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8739496 0.2909617 0.2316553 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= 9316 NPrTT= 47379 LenC2= 8523 LenP2D= 28216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.477813695582 -673.571496734348 -0.093683038766 -673.712260277208 -0.140763542860 -673.711906541775 0.000353735433 -673.718022186386 -0.006115644611 -673.718554533880 -0.000532347493 -673.718571758268 -0.000017224388 -673.718573576419 -0.000001818151 -673.718576587302 -0.000003010883 -673.718576827591 -0.000000240289 -673.718576840077 -0.000000012486 -673.718577008650 -0.000000168573 -673.718577010629 -0.000000001979 -673.718577010780 -0.000000000151 -673.718577010804 -0.000000000023 -673.718577010833 -0.000000000030 -673.718577011 16 6.701126523303e+02 -3.797419867906e+03 1.336801959554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 2818572288 MDV= 2599801122 LenX= 2599801122 LenY= 2599759065 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941989. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 4.25D+02 1.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 7.52D+01 2.11D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.69D-01 4.82D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 7.38D-05 6.83D-04. 63 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.76D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.99D-12 8.73D-08. 2 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 1.17D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.563 -18.051 180.089 8.942 10.634 110.601 403.241 -43.910 341.925 27.658 38.608 205.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1746.900S 2017-04-30T23:01:31.000+02:00 -13.98698 -9.92138 -9.91598 -9.91393 -9.90982 -9.90951 -9.90926 -9.90835 -9.90522 -9.90506 -9.90473 -9.90278 -9.90277 -9.89910 -9.89783 -9.89678 -9.89137 -0.84320 -0.78516 -0.76557 -0.70866 -0.70183 -0.67458 -0.67200 -0.64404 -0.62330 -0.57717 -0.55771 -0.55260 -0.53734 -0.51358 -0.48570 -0.46553 -0.44067 -0.43223 -0.41933 -0.40734 -0.40538 -0.39919 -0.38165 -0.37989 -0.37161 -0.36881 -0.36085 -0.35470 -0.33969 -0.33251 -0.32728 -0.31927 -0.31645 -0.30560 -0.30369 -0.29302 -0.27921 -0.27748 -0.23509 -0.22432 -0.20835 -0.20116 -0.15970 -0.05272 -0.03652 -0.02651 -0.01345 0.07555 0.08648 0.09389 0.10027 0.10277 0.10816 0.11460 0.12250 0.13111 0.13293 0.13985 0.14158 0.14638 0.15386 0.15617 0.16247 0.17417 0.17521 0.17915 0.18532 0.19593 0.20268 0.20907 0.21161 0.21843 0.22112 0.22856 0.23440 0.23930 0.24258 0.26286 0.26963 0.27419 0.28272 0.29298 0.29739 0.29952 0.31419 0.31894 0.32496 0.32978 0.33675 0.34291 0.34888 0.36262 0.36638 0.37057 0.37465 0.37774 0.38420 0.38660 0.38996 0.39967 0.40197 0.40811 0.41077 0.42009 0.42162 0.42828 0.43300 0.44369 0.45254 0.45979 0.47055 0.48936 0.49762 0.49889 0.51677 0.52914 0.55141 0.55626 0.56955 0.57484 0.59593 0.61147 0.62126 0.63069 0.64196 0.65285 0.66715 0.67891 0.70095 0.73268 0.74467 0.75453 0.76468 0.80226 0.82626 0.85556 0.86062 0.89449 0.91491 0.92622 0.93429 0.94978 0.95136 0.96450 0.97127 0.98906 1.01386 1.03369 1.03682 1.04814 1.08293 1.10369 1.13013 1.14325 1.14764 1.15560 1.18657 1.19406 1.20665 1.22408 1.24176 1.25149 1.26127 1.28234 1.35410 1.37309 1.46421 1.48745 1.50055 1.57038 22.30289 22.44360 22.54010 22.55706 22.56643 22.58170 22.60280 22.62645 22.64262 22.66939 22.67932 22.69464 22.72705 22.74079 22.78150 22.81885 31.54256 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 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 -0.075945 -0.483181 0.065203 -0.423633 0.282928 -0.492899 0.233674 -0.394486 -0.623367 -0.414770 0.300367 -0.257315 -0.415583 -0.379371 -0.230943 -0.242847 -0.245109 0.224299 0.228804 0.217483 0.190859 0.186157 0.236053 0.232272 0.223208 0.186151 0.229351 0.250638 0.226128 0.248035 0.238424 0.224856 0.226048 0.228508 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 N C C C C C C C C C C C C C C C C -0.075945 -0.030077 0.065203 -0.015290 0.282928 -0.070689 0.233674 -0.162214 0.015343 -0.164131 0.300367 -0.031187 -0.167549 -0.140947 -0.006087 -0.016798 -0.016601 0.00000 -2.48216568e-01 -1.68889103e-01 3.32557961e-01 2.39563122e+02 -1.80508303e+01 1.80089405e+02 8.94173001e+00 1.06343017e+01 1.10601377e+02 -7.7001 0.0007 0.0007 0.0007 6.1176 9.7911 50.1919 62.5130 80.1838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.1784 62.4479 80.1828 87.3744 138.8099 199.5021 222.6361 234.0136 248.5451 278.6020 299.5607 323.4850 344.2005 404.1255 406.8007 419.5277 478.1367 505.1526 533.1642 575.0989 589.3915 615.5259 627.5046 673.1142 706.6161 727.7052 762.6431 786.3155 790.3891 795.6158 853.6321 869.5446 901.7430 922.0101 942.8644 970.5096 975.6272 988.2049 988.4671 992.2108 993.4690 1025.8273 1041.1820 1062.8140 1076.3246 1086.7122 1093.0806 1116.0139 1143.0217 1171.8528 1175.4111 1186.3946 1191.7906 1197.9626 1219.7842 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