Gaussian 09 GINC-KIMIK2022 CBGUSER 000019789 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,14,15,5,6,9,10,11,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s9;s1s2s4;s7;s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26307.inp" -scrdir="/scratch/" chk=000019789.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 000019789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 10 11 11 5 7 8 6 9 11 6 18 19 20 21 12 22 23 13 24 25 10 14 15 26 27 28 29 30 31 16 32 17 33 17 34 35 1.387 1.4072 1.225 1.4572 1.4643 1.4641 1.4411 1.378 1.3854 1.5217 1.0986 1.095 1.0961 1.0936 1.5166 1.0947 1.0971 1.5165 1.093 1.0969 1.3799 1.3793 1.3788 1.0946 1.0956 1.0963 1.0945 1.0957 1.0962 1.3975 1.0833 1.3977 1.0836 1.4089 1.0869 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 6 6 9 3 3 3 6 6 18 4 4 4 5 5 20 3 3 3 12 12 22 3 3 3 13 13 24 4 4 10 1 1 9 1 1 2 7 7 7 26 26 27 8 8 8 29 29 30 9 9 16 10 10 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 7 8 8 9 11 11 6 18 19 18 19 19 5 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 14 14 9 15 15 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 17 34 34 16 35 35 102.8579 110.6425 110.6595 110.2515 124.5283 127.5703 107.9014 110.3369 111.5152 111.3229 110.018 106.3902 107.0845 111.2256 109.8026 104.1291 112.0992 111.5106 107.7256 110.1443 110.9495 112.1355 105.7497 109.8409 107.7996 110.1483 111.5962 112.3447 104.153 110.2649 108.0085 106.0191 131.6751 122.3058 112.6733 125.6418 121.6849 122.2901 110.5483 127.1616 112.6532 112.0707 109.3818 109.1834 106.1759 107.0582 112.6121 112.0057 109.509 109.05 106.2337 107.1264 117.0231 122.4426 120.5339 117.332 121.6918 120.9762 120.8273 119.7167 119.4559 120.8267 119.7126 119.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 11 11 11 6 6 11 11 6 6 9 9 3 3 3 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 14 14 4 4 10 10 1 1 9 9 9 9 32 32 10 10 33 33 14 14 34 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 10 10 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 15 2 4 6 18 19 6 18 19 12 22 23 12 22 23 13 24 25 13 24 25 5 20 21 5 20 21 10 14 10 14 1 2 1 2 4 20 21 4 20 21 4 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -0.0147 179.9854 -179.9546 0.0169 -179.998 57.4184 -62.1111 57.4981 -65.0855 175.385 57.264 174.0094 -65.3862 -179.9944 -63.249 57.3555 -177.2718 -62.0987 59.3816 59.9965 175.1696 -63.3501 -90.0015 34.6655 149.7737 89.9693 -145.3638 -30.2556 179.9796 -0.0155 0.0039 -179.9911 -179.9881 -0.0184 -0.0135 179.9563 178.7932 55.4293 -65.4501 -57.7496 178.8864 58.0071 57.9133 -65.4506 173.67 -76.1829 47.4203 165.9881 163.8732 -72.5235 46.0442 47.8065 171.4097 -70.0226 -75.7732 47.5722 166.2674 164.4351 -72.2196 46.4757 48.7784 172.1237 -69.181 0.0071 -179.9929 -179.9972 0.0027 179.9937 0.186 -0.0007 -179.8084 -179.9995 -0.0052 0.0006 179.9949 -0.0046 -179.9501 179.8071 -0.1385 -0.0058 179.984 179.9999 -0.0103 0.008 -179.9819 179.9537 -0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8626 LenP2D= 28161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.58D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00185 0.00318 0.00381 0.00657 0.00716 0.00788 0.01528 0.01818 0.02028 0.02064 0.02073 0.02146 0.02163 0.02245 0.02251 0.02264 0.02292 0.02406 0.03790 0.04320 0.04558 0.04739 0.05039 0.05468 0.05536 0.05575 0.05625 0.05675 0.05729 0.05772 0.05803 0.09170 0.09558 0.09615 0.09711 0.12128 0.12697 0.13045 0.13074 0.15729 0.15805 0.15979 0.16000 0.16003 0.16007 0.16034 0.16099 0.16112 0.16262 0.19004 0.19754 0.21022 0.22011 0.22554 0.22852 0.23987 0.24363 0.24581 0.24894 0.25065 0.26735 0.27680 0.30807 0.31034 0.31710 0.33826 0.33869 0.34048 0.34104 0.34123 0.34164 0.34175 0.34274 0.34307 0.34404 0.34503 0.34621 0.34690 0.35130 0.35180 0.35218 0.35573 0.35766 0.37743 0.38087 0.38982 0.39815 0.40535 0.40725 0.42964 0.43375 0.45305 0.46469 0.48167 0.48687 0.48856 0.51082 0.93551 RFO step: Lambda=-1.08845466D-08. 1 2 0.00052067 0.00000024 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.67623 2.74905 2.34501 2.79597 2.81065 2.81728 2.77918 2.66593 2.65182 2.92973 2.10866 2.08780 2.08601 2.08487 2.91083 2.08803 2.11506 2.91073 2.09009 2.11387 2.67973 2.65604 2.63793 2.09015 2.08612 2.08989 2.08872 2.08597 2.08987 2.68050 2.06826 2.68400 2.06547 2.67912 2.06938 2.06853 1.86619 1.98618 1.96758 1.97668 2.21205 2.13989 1.92996 1.92294 1.96338 1.90934 1.90103 1.90130 1.86415 1.96463 1.90904 1.87273 1.91172 1.91846 1.88534 1.97172 1.87521 1.94529 1.89325 1.91691 1.85661 1.97126 1.88383 1.93732 1.89712 1.91787 1.85179 1.85845 2.31437 2.11028 1.91078 2.22910 2.14330 2.16212 1.85930 2.26177 1.95430 1.92211 1.92743 1.88628 1.87401 1.89799 1.95421 1.92311 1.92652 1.88289 1.87777 1.89760 2.04225 2.12695 2.11398 2.03309 2.11925 2.13084 2.12125 2.07900 2.08294 2.11619 2.08006 2.08694 -0.00023 -3.13971 -3.13677 0.00766 -2.50389 1.65453 -0.41420 1.49738 -0.62738 -2.69611 1.28712 -2.90864 -0.88110 -2.71866 -0.63123 1.39631 -2.64811 -0.55035 1.47211 1.34839 -2.83704 -0.81458 -1.41446 0.71493 2.75592 1.66749 -2.48630 -0.44531 3.10031 -0.05484 0.01237 3.14041 -3.10305 0.04159 -0.01250 3.13215 -3.10431 1.05100 -1.01786 -0.94295 -3.07082 1.14350 1.08432 -1.04356 -3.11242 -1.08411 1.01517 3.11168 3.12206 -1.06185 1.03467 1.09956 -3.08434 -0.98783 -1.06849 1.02714 3.12322 3.12456 -1.06299 1.03309 1.10513 -3.08242 -0.98634 -0.00725 3.13235 -3.13721 0.00239 -3.12794 0.01019 -0.00149 3.13664 3.13800 -0.00165 -0.00122 -3.14087 -0.00040 3.14114 -3.13855 0.00299 -0.00070 -3.14127 3.13894 -0.00163 0.00153 -3.14109 -3.14001 0.00056 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 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0.00001 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00007 -0.00005 0.00005 -0.00020 -0.00021 -0.00019 -0.00019 -0.00020 -0.00018 -0.00017 -0.00018 -0.00016 -0.00005 -0.00002 -0.00006 -0.00002 0.00001 -0.00003 -0.00006 -0.00003 -0.00007 0.00022 0.00018 0.00020 0.00022 0.00018 0.00020 0.00016 0.00012 0.00014 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00007 -0.00002 0.00004 0.00000 0.00004 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00012 0.00007 -0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00000 -0.00009 0.00009 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00009 0.00000 0.00006 -0.00008 0.00003 -0.00003 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-0.00019 -0.00026 -0.00030 0.00014 0.00007 0.00003 0.00090 0.00095 0.00096 0.00063 0.00068 0.00069 0.00010 0.00015 0.00017 0.00017 0.00022 0.00024 0.00006 0.00011 -0.00001 0.00005 -0.00006 -0.00005 0.00000 0.00001 -0.00002 -0.00006 0.00000 -0.00003 -0.00007 -0.00001 -0.00003 -0.00007 -0.00001 -0.00039 -0.00038 -0.00041 -0.00028 -0.00027 -0.00030 -0.00030 -0.00029 -0.00032 0.00052 0.00041 0.00049 0.00049 0.00038 0.00045 0.00046 0.00034 0.00042 0.00002 0.00002 -0.00003 -0.00003 -0.00007 0.00000 -0.00001 0.00006 0.00004 0.00001 0.00004 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 2.67619 2.74905 2.34502 2.79592 2.81064 2.81735 2.77916 2.66601 2.65178 2.92971 2.10868 2.08781 2.08602 2.08488 2.91082 2.08803 2.11507 2.91078 2.09010 2.11384 2.67975 2.65603 2.63795 2.09015 2.08613 2.08989 2.08871 2.08597 2.08987 2.68051 2.06826 2.68400 2.06548 2.67913 2.06938 2.06854 1.86620 1.98624 1.96776 1.97669 2.21199 2.13996 1.92996 1.92290 1.96344 1.90932 1.90094 1.90140 1.86415 1.96466 1.90904 1.87279 1.91174 1.91836 1.88533 1.97179 1.87511 1.94530 1.89322 1.91695 1.85663 1.97123 1.88384 1.93730 1.89717 1.91786 1.85180 1.85842 2.31436 2.11033 1.91080 2.22910 2.14328 2.16209 1.85931 2.26178 1.95437 1.92205 1.92737 1.88628 1.87402 1.89803 1.95411 1.92308 1.92657 1.88287 1.87783 1.89765 2.04222 2.12693 2.11403 2.03308 2.11923 2.13088 2.12125 2.07902 2.08291 2.11621 2.08007 2.08690 -0.00025 -3.13973 -3.13677 0.00767 -2.50378 1.65474 -0.41401 1.49725 -0.62742 -2.69616 1.28693 -2.90890 -0.88140 -2.71852 -0.63116 1.39634 -2.64721 -0.54940 1.47307 1.34902 -2.83635 -0.81389 -1.41436 0.71508 2.75609 1.66766 -2.48608 -0.44507 3.10036 -0.05473 0.01236 3.14046 -3.10312 0.04154 -0.01250 3.13215 -3.10432 1.05095 -1.01786 -0.94297 -3.07089 1.14349 1.08429 -1.04362 -3.11243 -1.08451 1.01479 3.11127 3.12178 -1.06211 1.03437 1.09926 -3.08463 -0.98814 -1.06797 1.02754 3.12371 3.12505 -1.06262 1.03354 1.10559 -3.08208 -0.98592 -0.00723 3.13237 -3.13724 0.00236 -3.12800 0.01019 -0.00150 3.13669 3.13804 -0.00164 -0.00118 -3.14087 -0.00037 3.14117 -3.13858 0.00296 -0.00072 -3.14129 3.13895 -0.00162 0.00151 -3.14111 -3.14003 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002952 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 10 11 11 5 7 8 6 9 11 6 18 19 20 21 12 22 23 13 24 25 10 14 15 26 27 28 29 30 31 16 32 17 33 17 34 35 1.4162 1.4547 1.2409 1.4796 1.4873 1.4908 1.4707 1.4107 1.4033 1.5503 1.1159 1.1048 1.1039 1.1033 1.5403 1.1049 1.1192 1.5403 1.106 1.1186 1.4181 1.4055 1.3959 1.1061 1.1039 1.1059 1.1053 1.1038 1.1059 1.4185 1.0945 1.4203 1.093 1.4177 1.0951 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 7 6 6 9 3 3 3 6 6 18 4 4 4 5 5 20 3 3 3 12 12 22 3 3 3 13 13 24 4 4 10 1 1 9 1 1 2 7 7 7 26 26 27 8 8 8 29 29 30 9 9 16 10 10 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 7 8 8 9 11 11 6 18 19 18 19 19 5 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 14 14 9 15 15 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 17 34 34 16 35 35 106.925 113.7995 112.7339 113.2556 126.7411 122.6069 110.5785 110.1762 112.4935 109.3973 108.9211 108.9364 106.8081 112.5648 109.38 107.2998 109.5334 109.9198 108.0219 112.9715 107.4419 111.4571 108.4752 109.8309 106.3761 112.945 107.9355 111.0005 108.6969 109.886 106.0996 106.4816 132.6037 120.9104 109.4799 127.7178 122.8022 123.8802 106.5299 129.5897 111.9729 110.129 110.4334 108.0758 107.3731 108.747 111.9683 110.186 110.3817 107.8819 107.5884 108.7245 117.0126 121.8651 121.122 116.4877 121.424 122.0882 121.5385 119.1181 119.3434 121.2485 119.1786 119.5729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 11 11 11 6 6 11 11 6 6 9 9 3 3 3 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 14 14 4 4 10 10 1 1 9 9 9 9 32 32 10 10 33 33 14 14 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 10 10 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 15 2 4 6 18 19 6 18 19 12 22 23 12 22 23 13 24 25 13 24 25 5 20 21 5 20 21 10 14 10 14 1 2 1 2 4 20 21 4 20 21 4 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -0.0131 -179.8919 -179.7238 0.4386 -143.4625 94.7974 -23.732 85.7936 -35.9465 -154.4759 73.7465 -166.6526 -50.4832 -155.7678 -36.1669 80.0025 -151.7255 -31.5328 84.3455 77.2571 -162.5502 -46.6719 -81.0426 40.9624 157.9028 95.5404 -142.4545 -25.5142 177.6346 -3.1419 0.7088 179.9324 -177.7919 2.383 -0.7163 179.4587 -177.8637 60.2181 -58.3191 -54.0268 -175.945 65.5178 62.1268 -59.7914 -178.3285 -62.1152 58.1649 178.2862 178.8806 -60.8393 59.282 63.0002 -176.7197 -56.5983 -61.2201 58.8506 178.9474 179.0243 -60.905 59.1918 63.3195 -176.6098 -56.513 -0.4153 179.4707 -179.7492 0.1368 -179.2175 0.5838 -0.0853 179.716 179.7941 -0.0948 -0.07 -179.9589 -0.0228 179.9742 -179.8257 0.1713 -0.0402 -179.9815 179.8479 -0.0935 0.0877 -179.9712 -179.9093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:12,13,7,8,16,17,14,15,5,6,9,10,11,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s9;s1s2s4;s7;s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307101 0.000000 5.852998 4.800304 0.000000 2.295238 2.338910 3.720752 0.000000 4.469113 3.677872 1.457226 2.445478 0.000000 3.695668 3.008704 2.445489 1.441135 1.521706 0.000000 6.801787 5.766709 1.464301 4.847476 2.402537 3.753065 0.000000 6.214633 4.692088 1.464148 4.178476 2.402657 2.841714 2.402526 0.000000 2.302896 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5.259838 6.137390 4.253378 4.626190 2.165184 5.999509 7.493769 7.378680 8.021727 2.443640 3.583143 3.517673 2.280294 3.614893 3.778024 0.000000 6.806203 5.212586 2.160835 5.108122 2.956484 4.005313 2.672976 1.118611 6.210634 7.138804 5.509096 4.186132 2.189963 6.754454 8.405782 8.079328 8.806843 2.748747 3.733240 4.603647 3.809592 2.629640 2.719994 1.777855 0.000000 6.630310 6.539937 2.835135 4.602431 2.919685 3.774317 2.207032 4.286155 4.663929 5.984225 5.875380 1.106062 5.033120 4.110683 6.755860 5.140040 6.363804 3.784621 2.183323 3.465884 4.636836 3.099978 2.574322 4.905138 4.672877 0.000000 7.604529 7.103545 2.775921 5.369107 3.571013 4.181148 2.182126 3.991043 5.704212 7.100836 6.627667 1.103927 4.170929 5.248633 8.003801 6.396250 7.667997 4.555544 3.341076 3.646231 4.741529 2.503744 3.106704 4.754961 4.580336 1.788779 0.000000 8.277597 7.917837 3.474309 6.212616 4.137085 5.196678 2.187504 4.630155 6.413675 7.721418 7.413036 1.105922 5.031449 5.889929 8.511948 6.871961 8.106535 4.867776 3.629589 4.915456 5.867693 2.499117 2.509873 5.530987 4.816465 1.782393 1.796235 0.000000 8.431941 6.860978 2.829593 6.368608 4.266192 4.946043 2.955516 2.206346 7.401265 8.575283 7.065381 3.985211 1.105300 7.648682 9.825929 9.025320 10.005625 4.673365 4.915636 5.005988 4.691023 2.178241 3.686571 3.102286 2.576384 4.874761 3.823823 4.494526 0.000000 7.500681 5.840045 2.783645 5.462232 3.942472 4.041492 3.630836 2.182745 6.593044 7.723883 6.093774 4.459214 1.103846 6.969771 9.021562 8.381704 9.292434 4.462338 4.780241 4.019128 3.533723 3.319629 4.514559 2.508865 3.107011 5.101030 4.060740 5.270264 1.785899 0.000000 8.127098 6.184171 3.476895 6.324663 4.604203 5.022375 4.156933 2.186791 7.569317 8.557778 6.688268 5.382360 1.105912 8.117200 9.904241 9.527567 10.323738 4.728712 5.522054 5.324998 4.414537 3.646219 4.713447 2.501635 2.509033 6.090253 5.267642 6.042254 1.784228 1.795908 0.000000 4.504333 5.333662 4.398348 2.940312 3.488502 3.087285 4.814742 5.726378 2.190330 3.458281 4.259657 4.173318 6.658461 1.094475 3.990939 2.194250 3.468676 4.262773 2.855889 2.606776 4.125308 5.812540 5.154753 5.728597 6.373017 3.229472 4.259949 4.982447 6.969168 6.372781 7.627388 0.000000 2.838387 5.219092 7.999839 4.438185 6.558986 5.875471 8.793759 8.790312 3.462492 2.175831 4.205048 8.738748 10.061483 3.989415 1.093001 3.472636 2.204834 6.469664 6.286116 6.198422 6.458464 9.844867 8.726199 8.244562 9.182471 7.799209 9.063855 9.541316 10.729166 9.898132 10.696490 5.083882 0.000000 5.273495 6.923161 6.818812 4.721071 5.768775 5.385169 7.071704 8.144781 3.403756 3.873519 5.697117 6.277826 9.156880 2.173227 3.456312 1.095067 2.175021 6.316285 4.993104 5.028263 6.389462 8.107626 7.210768 8.096425 8.685982 5.212680 6.456172 6.845296 9.444009 8.888341 10.113845 2.517104 4.369489 0.000000 4.677756 6.889194 8.276768 5.271311 6.964299 6.430373 8.755574 9.396589 3.893225 3.391352 5.685517 8.269571 10.579146 3.458218 2.175183 2.177140 1.094619 7.184284 6.354362 6.393429 7.283865 9.839205 8.740612 9.107471 9.850357 7.206545 8.552320 8.909816 11.044657 10.358340 11.404452 4.362634 2.534780 2.494588 0.000000 0.7777068 0.2510227 0.1975541 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 202 202 202 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8572 LenP2D= 27874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.07D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.715053854853 -764.592889268903 0.122164585950 -764.959448875742 -0.366559606839 -765.005265093948 -0.045816218206 -765.103085424097 -0.097820330149 -765.110588567039 -0.007503142942 -765.111336537265 -0.000747970226 -765.111417945115 -0.000081407850 -765.111427438408 -0.000009493293 -765.111331881196 0.000095557212 -765.111331985225 -0.000000104030 -765.111332142118 -0.000000156892 -765.111332254575 -0.000000112457 -765.111332268593 -0.000000014018 -765.111332269883 -0.000000001290 -765.111332269963 -0.000000000079 -765.111332269968 -0.000000000005 -765.111332270 17 7.627033973975e+02 -4.215510974607e+03 1.471139965502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76902815e-01 -1.60988231e+00 3.83359679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001299553 -0.002994690 0.000611897 -0.018488341 0.028358323 -0.004867410 0.000333636 0.000306110 0.004555936 0.009747290 -0.006829802 0.001535809 0.008262105 -0.005495313 0.006110789 -0.000459336 0.021564583 0.001191556 0.001422405 -0.020093807 0.002946317 -0.010741517 -0.005251538 0.017348511 -0.009635978 -0.007128984 0.003454633 0.042953289 -0.010067218 -0.007960656 -0.026095788 0.022642539 -0.001137804 -0.001633167 -0.009407512 -0.014126337 -0.015242767 0.007765099 0.002997194 -0.004287270 -0.014287250 0.006291718 0.012916512 0.003966026 -0.005001593 0.008184445 -0.007483989 0.000677995 0.003979479 -0.011667233 0.003162948 0.002031234 0.010561898 -0.009195279 -0.001160568 -0.006437756 -0.002725423 -0.000720672 -0.004803626 0.002418130 -0.006233641 0.003963064 0.002733037 -0.004440328 0.003916692 0.005763655 -0.002751250 0.010511320 -0.009936333 0.009251876 0.001297975 0.001208434 0.000207635 0.010603779 -0.009497168 0.005751190 -0.000264989 -0.002837509 0.001849654 -0.001282509 0.005541097 -0.003999443 -0.003771455 -0.004297571 -0.004997617 -0.002516850 -0.003194352 0.002400216 -0.005268364 0.001425920 -0.002847411 0.005237917 0.003742436 -0.006587897 -0.002535085 0.002573167 0.004641434 0.004320112 -0.002803199 0.000394439 -0.005101687 0.001757029 0.004696596 -0.002325781 -0.000467576 0.042953289 0.009178881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.136132611140 -765.136150659690 -0.000018048550 -765.136150576999 0.000000082691 -765.136150712183 -0.000000135185 -765.136150714170 -0.000000001986 -765.136150716093 -0.000000001924 -765.136150716181 -0.000000000088 -765.136150716157 0.000000000024 -765.136150716 8 7.613867786364e+02 -4.164152119411e+03 1.446381300673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|35 H 1S|2S 1.13245 0.85917 0.96005 0.90779 1.06536 1.09487 1.24118 0.26691 0.26743 0.45059 1.13253 0.85916 0.97915 0.84133 1.19869 1.10285 1.07847 0.36863 0.26048 0.38342 1.15938 0.83094 0.82649 0.75639 0.88737 0.96068 1.16541 0.04538 0.10630 0.36303 1.15913 0.83106 0.81855 0.72634 0.98607 0.95818 1.15745 0.13590 0.04852 0.41699 1.17434 0.81421 0.73335 0.63503 0.80192 0.94825 0.88102 0.03377 0.21872 0.12776 1.17434 0.81415 0.73755 0.64516 0.74704 0.97141 0.91632 0.06554 0.22538 0.12068 1.17436 0.81426 0.73443 0.61488 0.90805 0.83793 0.87584 0.16731 0.04640 0.15515 1.17436 0.81425 0.73419 0.62126 0.88194 0.82298 0.91662 0.08958 0.11352 0.16035 1.17429 0.81406 0.76370 0.30077 0.84219 0.93062 0.84043 -0.08496 -0.09118 0.19227 1.17435 0.81394 0.76979 0.33382 0.96168 0.74423 0.86255 -0.03098 0.00791 0.18801 1.17447 0.81424 0.79180 0.16674 0.79288 0.87588 0.80811 0.15076 0.09223 0.15979 1.17426 0.81434 0.72726 0.67782 0.90928 0.86960 0.92483 0.21108 0.13396 0.23037 1.17426 0.81435 0.72719 0.67586 0.88939 0.91763 0.89785 0.16519 0.21678 0.19101 1.17433 0.81414 0.74780 0.52167 0.93073 0.89668 0.80417 0.13243 0.06158 0.24752 1.17434 0.81414 0.74996 0.54181 0.91599 0.92449 0.78888 0.13370 0.05105 0.23372 1.17441 0.81417 0.75389 0.53174 0.89145 0.93959 0.77263 -0.02756 0.13597 0.23220 1.17440 0.81420 0.75393 0.52523 0.92439 0.90106 0.77918 0.10591 -0.00646 0.24434 0.51177 0.26317 0.51752 0.26252 0.51114 0.24885 0.51017 0.24107 0.51764 0.27352 0.51284 0.29396 0.51745 0.26376 0.51288 0.29004 0.51289 0.28349 0.50897 0.26213 0.50915 0.27871 0.51225 0.28075 0.50915 0.26475 0.50911 0.27958 0.51325 0.24141 0.51036 0.23324 0.51498 0.25670 0.51473 0.25185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.245804 -0.204721 -0.101391 -0.238192 -0.368357 -0.417577 -0.328607 -0.329048 0.317814 0.174704 0.173079 -0.672799 -0.669506 -0.331054 -0.328091 -0.218498 -0.216181 0.225056 0.219963 0.240002 0.248755 0.208843 0.193202 0.218783 0.197082 0.203628 0.228901 0.212147 0.206994 0.226100 0.211308 0.245340 0.256395 0.228311 0.233419 0.00000 -5.60681100e-01 -1.81400309e+00 -4.38595802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4251 -4.6107 -1.1148 4.9530 -89.7399 -112.3039 -104.0215 -6.6800 -0.4337 -1.3380 12.2819 -10.2821 -1.9997 -6.6800 -0.4337 -1.3380 76.2440 -57.9613 -19.5805 9.5091 -7.7826 -29.5488 9.8502 6.8183 -19.6844 -3.0996 -5013.0636 -1690.8445 -363.6753 -39.2690 -13.7791 -65.7981 -195.3532 39.2564 -170.8860 -1124.0988 -1003.9192 -331.8223 -21.8515 -1.1861 19.2996 0 -765.1361507 9.759E-9 9.405E-6 9.1312793,-7.6445225,-1.4867568,-4.9664326,-0.3224685,-0.9947809 C01 [X(C13H18N2O2)] -0.5606811 -1.8140031 -0.4385958 @ 0.000002171 -0.000004430 0.000000292 -0.000006673 0.000015187 0.000002134 0.000017357 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0.000002376 -0.000002116 -0.000001891 -0.000000679 -0.000001589 -0.000005323 -0.000001939 0.000005714 0.000001454 -0.000002320 0.000007145 -0.000000268 0.000003874 0.000000844 0.000002527 0.000001654 0.000000562 0.000002107 216.15129999999988 AuxInfo=1/0/N:12,13,7,8,16,17,14,15,5,6,9,10,11,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s9;s1s2s4;s7;s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000019789 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:12,13,7,8,16,17,14,15,5,6,9,10,11,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s9;s1s2s4;s7;s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4510.inp" -scrdir="/scratch/" chk=000019789-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000049 0.093838 0.028555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680505e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.2479067383 206 480 206 63 63 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 0 216.15129999999988 AuxInfo=1/0/N:12,13,7,8,16,17,14,15,5,6,9,10,11,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s9;s1s2s4;s7;s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380926 0.000000 5.909013 4.829832 0.000000 2.290652 2.393448 3.799116 0.000000 4.530004 3.790900 1.479565 2.513228 0.000000 3.707182 3.000295 2.484957 1.470679 1.550346 0.000000 6.993352 6.161372 1.487333 4.921911 2.485422 3.739968 0.000000 6.386213 4.787560 1.490842 4.497137 2.473175 3.228793 2.487119 0.000000 2.314285 3.524294 4.694317 1.410748 3.359892 2.575917 5.549777 5.644221 0.000000 1.416203 3.497994 5.882933 2.266320 4.470651 3.700213 6.782144 6.666735 1.418054 0.000000 1.454735 1.240924 4.685275 1.403284 3.425825 2.521177 5.906897 5.023533 2.313243 2.306819 0.000000 7.326371 6.901928 2.524492 5.193435 3.159331 4.118751 1.540345 3.820618 5.487899 6.825803 6.405505 0.000000 7.629525 5.910559 2.526964 5.654919 3.791509 4.266024 3.193570 1.540292 6.806487 7.899737 6.219644 4.322679 0.000000 3.644320 4.879159 4.956858 2.578782 3.798070 3.245695 5.517886 6.162270 1.405513 2.456428 3.696996 5.071765 7.224489 0.000000 2.524504 4.819431 7.078275 3.606851 5.663960 4.984654 7.834330 7.964929 2.470682 1.395934 3.672302 7.704212 9.205944 2.896480 0.000000 4.179187 5.893027 6.317791 3.785209 5.132800 4.638464 6.755507 7.543503 2.408005 2.778607 4.657428 6.181654 8.631371 1.418460 2.473131 0.000000 3.755639 5.871599 7.241217 4.178649 5.916763 5.342659 7.797099 8.330725 2.798742 2.394677 4.650544 7.395064 9.511668 2.475029 1.420313 1.417728 0.000000 4.293537 3.380686 2.167374 2.721696 1.115857 2.184181 3.071293 2.611824 3.654403 4.481156 3.208112 4.006733 4.117893 4.344920 5.697827 5.579199 6.148204 0.000000 4.695394 4.490037 2.120264 2.779618 1.104816 2.176211 2.515496 3.381114 3.150208 4.326734 3.868355 2.747027 4.630742 3.243789 5.333324 4.473707 5.366669 1.782901 0.000000 4.355732 3.927593 2.734849 2.111596 2.183237 1.103869 3.814001 3.699713 2.787762 4.080384 3.340394 3.823454 4.449920 3.038596 5.225932 4.436075 5.343055 3.097011 2.503893 0.000000 3.988023 2.627275 2.725485 2.084486 2.187755 1.103263 4.170751 2.951034 3.402640 4.312056 2.605226 4.783529 3.828497 4.237559 5.667688 5.600799 6.191284 2.553016 3.091135 1.785855 0.000000 7.927144 6.869507 2.101959 5.834539 3.399389 4.546960 1.104936 2.539779 6.562988 7.797782 6.754175 2.161539 2.749495 6.556148 8.890908 7.814611 8.873722 3.899689 3.592860 4.582347 4.781518 0.000000 7.015262 6.283423 2.163968 5.158685 2.709658 4.192164 1.119240 2.939893 5.715382 6.825613 6.028269 2.189769 3.899891 5.731136 7.821175 6.873141 7.817982 2.946290 2.572513 4.468575 4.682856 1.780710 0.000000 5.669899 3.841345 2.112217 3.967766 2.509399 2.850134 3.401199 1.106028 5.259838 6.137390 4.253378 4.626189 2.165183 5.999509 7.493770 7.378680 8.021727 2.443640 3.583144 3.517673 2.280294 3.614893 3.778024 0.000000 6.806204 5.212586 2.160836 5.108122 2.956485 4.005313 2.672976 1.118612 6.210634 7.138804 5.509096 4.186132 2.189963 6.754454 8.405782 8.079328 8.806844 2.748747 3.733241 4.603647 3.809593 2.629640 2.719994 1.777856 0.000000 6.630310 6.539936 2.835134 4.602431 2.919685 3.774317 2.207032 4.286155 4.663929 5.984225 5.875380 1.106061 5.033120 4.110683 6.755861 5.140040 6.363804 3.784621 2.183322 3.465884 4.636835 3.099978 2.574321 4.905137 4.672877 0.000000 7.604530 7.103545 2.775921 5.369107 3.571013 4.181147 2.182126 3.991043 5.704212 7.100836 6.627667 1.103928 4.170928 5.248634 8.003801 6.396251 7.667997 4.555544 3.341075 3.646231 4.741529 2.503745 3.106704 4.754960 4.580336 1.788779 0.000000 8.277597 7.917836 3.474309 6.212616 4.137085 5.196678 2.187505 4.630156 6.413675 7.721417 7.413036 1.105923 5.031449 5.889929 8.511948 6.871961 8.106535 4.867776 3.629588 4.915456 5.867693 2.499118 2.509873 5.530987 4.816465 1.782393 1.796236 0.000000 8.431941 6.860978 2.829593 6.368608 4.266192 4.946043 2.955517 2.206347 7.401265 8.575283 7.065382 3.985211 1.105301 7.648683 9.825929 9.025321 10.005625 4.673366 4.915636 5.005988 4.691023 2.178241 3.686572 3.102286 2.576384 4.874761 3.823822 4.494526 0.000000 7.500681 5.840045 2.783645 5.462232 3.942472 4.041491 3.630836 2.182745 6.593044 7.723883 6.093775 4.459214 1.103846 6.969772 9.021562 8.381704 9.292434 4.462338 4.780241 4.019128 3.533723 3.319629 4.514559 2.508864 3.107011 5.101030 4.060740 5.270265 1.785899 0.000000 8.127098 6.184171 3.476895 6.324662 4.604203 5.022374 4.156933 2.186790 7.569316 8.557777 6.688268 5.382360 1.105912 8.117200 9.904240 9.527567 10.323738 4.728712 5.522053 5.324997 4.414537 3.646219 4.713447 2.501635 2.509033 6.090252 5.267641 6.042254 1.784228 1.795907 0.000000 4.504333 5.333661 4.398347 2.940311 3.488502 3.087284 4.814741 5.726378 2.190329 3.458281 4.259657 4.173318 6.658460 1.094475 3.990939 2.194250 3.468677 4.262772 2.855889 2.606775 4.125307 5.812540 5.154752 5.728596 6.373017 3.229472 4.259949 4.982447 6.969168 6.372781 7.627386 0.000000 2.838387 5.219092 7.999838 4.438185 6.558985 5.875471 8.793758 8.790311 3.462492 2.175830 4.205048 8.738747 10.061483 3.989414 1.093001 3.472635 2.204834 6.469664 6.286116 6.198422 6.458463 9.844867 8.726198 8.244562 9.182472 7.799209 9.063855 9.541316 10.729166 9.898132 10.696489 5.083882 0.000000 5.273495 6.923161 6.818812 4.721070 5.768774 5.385169 7.071703 8.144781 3.403756 3.873519 5.697118 6.277825 9.156880 2.173227 3.456312 1.095067 2.175021 6.316285 4.993104 5.028263 6.389462 8.107627 7.210767 8.096425 8.685983 5.212681 6.456173 6.845296 9.444009 8.888342 10.113844 2.517104 4.369489 0.000000 4.677756 6.889193 8.276767 5.271310 6.964299 6.430373 8.755574 9.396588 3.893225 3.391352 5.685517 8.269570 10.579145 3.458218 2.175182 2.177140 1.094619 7.184284 6.354363 6.393430 7.283865 9.839205 8.740612 9.107471 9.850358 7.206545 8.552321 8.909816 11.044657 10.358340 11.404452 4.362634 2.534780 2.494588 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:12,13,7,8,16,17,14,15,5,6,9,10,11,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:35OO1NNCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s1s9;s1s2s4;s7;s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7777069 0.2510227 0.1975541 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8572 LenP2D= 27874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.07D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.758817891858 -764.586750189072 0.172067702786 -764.971864479221 -0.385114290149 -765.033547026778 -0.061682547557 -765.123188042327 -0.089641015549 -765.135146717771 -0.011958675444 -765.135991372508 -0.000844654738 -765.136100474527 -0.000109102019 -765.136120956706 -0.000020482179 -765.136106821436 0.000014135270 -765.136106922232 -0.000000100795 -765.136107004906 -0.000000082674 -765.136107106642 -0.000000101736 -765.136107124663 -0.000000018021 -765.136107126060 -0.000000001397 -765.136107126133 -0.000000000073 -765.136107126155 -0.000000000023 -765.136107126 17 7.613869761528e+02 -4.164152535352e+03 1.446381545334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748275. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 3.34D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 9.70D+01 2.03D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 5.81D-01 1.18D-01. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.08D-04 1.28D-03. 59 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 3.45D-08 3.70D-05. 8 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 5.38D-12 3.22D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.03D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.989 -21.949 180.451 10.173 7.023 98.491 323.487 -46.796 360.970 27.780 26.290 163.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.100S 2017-04-27T07:20:42.000+02:00 -18.82798 -18.76155 -14.06980 -13.99402 -10.05389 -9.97663 -9.96710 -9.94970 -9.93192 -9.92842 -9.92562 -9.92504 -9.92286 -9.92145 -9.92008 -9.89010 -9.88501 -1.03821 -0.95900 -0.89601 -0.84205 -0.79135 -0.71668 -0.69620 -0.69151 -0.68475 -0.65476 -0.59939 -0.58131 -0.57492 -0.56425 -0.54405 -0.51436 -0.49415 -0.48129 -0.44915 -0.43729 -0.42800 -0.42414 -0.41871 -0.41312 -0.40004 -0.39430 -0.38267 -0.37424 -0.36756 -0.35709 -0.34772 -0.34523 -0.34379 -0.33941 -0.32558 -0.32014 -0.31850 -0.31349 -0.30701 -0.29901 -0.29337 -0.27933 -0.24719 -0.23089 -0.20244 -0.16816 -0.05581 -0.03991 -0.01189 0.04071 0.05964 0.07378 0.07777 0.08341 0.09266 0.09429 0.10229 0.10897 0.11717 0.11926 0.12337 0.13242 0.13635 0.13986 0.14464 0.14523 0.15858 0.16361 0.16794 0.17242 0.17917 0.18117 0.18296 0.18500 0.19303 0.20199 0.20495 0.21127 0.21752 0.23367 0.23965 0.25211 0.25519 0.25707 0.26622 0.27065 0.27745 0.29565 0.29634 0.30121 0.30494 0.30917 0.32069 0.33066 0.33390 0.34142 0.34572 0.34862 0.36065 0.36505 0.37306 0.38416 0.38589 0.39469 0.40109 0.41020 0.41354 0.41902 0.42212 0.43394 0.44306 0.45518 0.45520 0.47104 0.48733 0.49866 0.50982 0.52244 0.53795 0.57419 0.58553 0.59043 0.60348 0.61517 0.63531 0.66838 0.68408 0.69629 0.73270 0.74786 0.78142 0.79255 0.82288 0.85123 0.85692 0.86080 0.87050 0.89126 0.89628 0.91331 0.91816 0.93214 0.93650 0.96066 0.96748 0.98008 1.01265 1.02402 1.05208 1.05892 1.07174 1.07879 1.08753 1.09058 1.10108 1.11441 1.12478 1.14856 1.17993 1.18732 1.21227 1.22199 1.23529 1.27117 1.30048 1.36668 1.38088 1.45095 1.48959 1.53670 1.65073 1.73322 22.26021 22.39575 22.48934 22.51096 22.53986 22.55242 22.56418 22.61670 22.62499 22.63638 22.64500 22.65716 22.75657 31.50239 31.53434 41.51026 41.53362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.245796 -0.204688 -0.101428 -0.238142 -0.368320 -0.417610 -0.328556 -0.329027 0.317823 0.174722 0.172939 -0.672701 -0.669467 -0.331070 -0.328099 -0.218475 -0.216135 0.225048 0.219953 0.239996 0.248791 0.208830 0.193179 0.218762 0.197091 0.203596 0.228861 0.212128 0.206981 0.226083 0.211297 0.245345 0.256398 0.228296 0.233397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.245796 -0.204688 -0.101428 -0.238142 0.076680 0.071177 0.073453 0.086826 0.317823 0.174722 0.172939 -0.028117 -0.025106 -0.085725 -0.071701 0.009820 0.017263 0.00000 5.58399196e-01 1.86683495e+00 1.89175921e-02 1.99988692e+02 -2.19488694e+01 1.80450520e+02 1.01732943e+01 7.02297989e+00 9.84911307e+01 -17.0447 -8.8596 -2.6062 0.0008 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