Gaussian 09 GINC-KIMIK2026 CBGUSER 000210874 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.60709999999983 0 1 AuxInfo=1/0/N:16,17,18,19,8,9,11,12,10,15,20,7,14,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,14.3,17.1,19.1/rA:36ClOOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s2s8;s2s9;s3s4s7;s5s10;s14;s15;s15;s16;s17;s1s18s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6736.inp" -scrdir="/scratch/" chk=000210874.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210874 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 11 12 13 32 13 14 7 8 9 10 13 21 11 22 23 12 24 25 14 26 27 28 29 30 31 15 16 17 18 33 19 34 20 35 20 36 1.7241 1.4426 1.4412 1.3651 0.9973 1.2107 1.212 1.4864 1.4985 1.4991 1.5394 1.5333 1.1323 1.5373 1.1142 1.1108 1.5388 1.1113 1.1119 1.5191 1.1092 1.1134 1.1044 1.1041 1.1043 1.1047 1.492 1.4029 1.406 1.3967 1.0971 1.3958 1.0944 1.3974 1.0906 1.3975 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 11 13 7 7 8 6 6 6 10 10 13 6 6 6 11 11 22 6 6 6 12 12 24 7 7 7 14 14 26 2 2 2 8 8 28 2 2 2 9 9 30 3 3 4 5 5 10 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 32 8 9 9 10 13 21 13 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 4 7 7 10 15 15 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 112.2908 113.1439 113.9538 111.8679 110.5378 116.7883 105.5156 108.0973 108.6143 109.1322 108.3921 107.7504 108.8601 113.11 110.1523 109.5531 107.4096 107.9606 112.8922 108.8876 109.9236 109.7802 107.373 111.3656 110.9226 109.2958 112.3145 107.6913 104.9635 110.1909 109.1886 102.5172 111.9028 112.1876 110.4323 110.6213 102.5193 109.0986 112.078 111.6788 110.4504 120.7248 109.8945 129.3474 120.4339 121.8528 117.6943 122.1242 117.839 120.0194 120.1646 120.6466 119.1838 120.3651 119.4292 120.2046 118.7522 120.5493 120.6984 118.5168 120.7561 120.7259 118.9183 118.9104 122.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 11 11 11 32 32 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 13 13 13 21 21 21 6 6 10 10 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 5 5 10 10 14 14 17 17 14 14 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 28 29 9 30 31 4 7 10 13 21 10 13 21 11 22 23 11 22 23 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 3 4 3 4 3 4 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 5 15 5 15 5 15 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 -59.5206 63.7655 -179.1117 58.9019 178.5675 -64.3264 -3.1775 178.7319 46.5496 -74.1982 170.0026 -79.7465 159.5058 43.7066 173.0442 53.5978 -65.7124 -59.966 -179.4125 61.2773 -172.6124 65.6703 -53.4754 59.2515 -62.4658 178.3884 163.2958 -70.8268 44.4339 -77.6096 48.2679 163.5285 40.3757 166.2531 -78.4863 -102.5188 79.6037 131.5321 -46.3453 13.0784 -164.799 58.6979 -62.9905 172.2368 177.3197 55.6314 -69.1414 -64.7397 173.5719 48.7992 -57.3871 -171.1258 64.3343 66.1484 -47.5902 -172.1302 -175.9557 70.3057 -54.2343 -60.6132 120.9439 174.2829 -4.16 59.2035 -119.2394 149.6925 -28.7871 -31.8881 149.6324 -179.2442 -0.0628 -0.7969 178.3845 179.7543 0.137 1.2414 -178.3758 -0.0889 179.7635 -179.2822 0.5702 -0.7781 179.6108 178.8362 -0.7749 -179.6022 0.5577 0.5456 -179.2945 -179.9641 -0.124 -0.3528 179.4873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10450 LenP2D= 33446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00341 0.00537 0.00567 0.00595 0.00755 0.01063 0.01097 0.01540 0.01813 0.02037 0.02076 0.02113 0.02118 0.02127 0.02129 0.02133 0.02151 0.02285 0.03142 0.03440 0.04078 0.04192 0.04286 0.04753 0.04994 0.05050 0.05163 0.05471 0.05589 0.05607 0.06218 0.06284 0.06911 0.08527 0.08701 0.08766 0.08954 0.09007 0.10817 0.11604 0.11720 0.12842 0.13219 0.15246 0.15447 0.15858 0.15998 0.16009 0.16081 0.16291 0.17968 0.18604 0.19658 0.20673 0.22009 0.22358 0.22518 0.23400 0.24168 0.24982 0.25001 0.25201 0.25674 0.27479 0.27821 0.28866 0.28898 0.29078 0.30034 0.30882 0.31482 0.31683 0.32129 0.32174 0.32411 0.32479 0.32532 0.32803 0.32999 0.33150 0.33194 0.33225 0.33334 0.33543 0.33986 0.34333 0.34753 0.34814 0.38148 0.38386 0.38658 0.41676 0.42764 0.45571 0.46022 0.46256 0.47087 0.48190 0.50008 0.87231 0.99127 RFO step: Lambda=-1.20595553D-07. 1 2 0.00073210 0.00000034 0.00000031 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.43847 2.78363 2.78101 2.62798 1.88341 2.37164 2.40233 2.80020 2.80721 2.80446 2.97045 2.89321 2.08512 2.90547 2.08714 2.10978 2.90959 2.11169 2.08921 2.88746 2.08032 2.09051 2.09964 2.08306 2.08317 2.09962 2.83412 2.68788 2.69036 2.66633 2.06814 2.65804 2.06873 2.66198 2.06645 2.66742 2.06671 1.91252 1.91556 2.03110 1.99519 1.94881 2.00841 1.86697 1.87400 1.93868 1.88783 1.88348 1.90594 1.91133 1.94610 1.91620 1.89486 1.88922 1.90894 1.95224 1.90504 1.90117 1.91008 1.88595 1.95138 1.92290 1.86127 1.97396 1.85425 1.89444 1.93853 1.91585 1.84113 1.91343 1.93796 1.91584 1.94198 1.84383 1.91556 1.93669 1.90913 1.91582 2.13580 1.94985 2.19732 2.06891 2.10405 2.11023 2.15022 2.05588 2.07702 2.10408 2.10974 2.06883 2.11241 2.06320 2.10758 2.07470 2.10719 2.10129 2.06829 2.11312 2.10178 2.07665 2.07676 2.12976 -1.03003 1.08886 -3.13132 1.02269 3.12599 -1.09286 -0.02981 3.09014 0.87499 -1.28767 2.97750 -1.43826 2.68227 0.66425 2.95302 0.85425 -1.23621 -0.99592 -3.09469 1.09804 -2.94288 1.23253 -0.85359 0.98859 -1.11918 3.07788 2.80559 -1.26682 0.78587 -1.35330 0.85748 2.91017 0.71068 2.92146 -1.30904 -1.71135 1.40767 2.36693 -0.79723 0.30032 -2.86384 1.01232 -1.10800 3.05526 3.10810 0.98778 -1.13214 -1.11290 3.04997 0.93005 -0.99870 -3.04637 1.12061 1.13987 -0.90779 -3.02401 -3.08489 1.15063 -0.96558 -1.21723 1.92658 2.88319 -0.25618 0.80676 -2.33261 2.93715 -0.19170 -0.20671 2.94763 -3.13412 -0.02801 -0.00542 3.10068 -3.13963 0.00135 0.01416 -3.12805 -0.00662 3.13064 -3.11355 0.02372 -0.01045 3.13160 3.13177 -0.00936 -3.13418 0.01055 0.01173 -3.12673 -3.14053 -0.00207 0.00061 3.13906 0.00000 -0.00002 -0.00005 0.00006 0.00003 -0.00003 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00008 -0.00004 0.00006 0.00009 -0.00009 -0.00002 -0.00011 -0.00004 0.00012 0.00005 0.00009 0.00001 3.43850 2.78359 2.78089 2.62816 1.88347 2.37163 2.40230 2.80024 2.80734 2.80456 2.97042 2.89301 2.08525 2.90548 2.08721 2.10971 2.90962 2.11160 2.08924 2.88746 2.08037 2.09046 2.09964 2.08308 2.08319 2.09964 2.83404 2.68780 2.69033 2.66638 2.06814 2.65804 2.06874 2.66191 2.06640 2.66735 2.06665 1.91250 1.91514 2.03086 1.99483 1.94840 2.00851 1.86702 1.87377 1.93855 1.88798 1.88356 1.90588 1.91135 1.94616 1.91613 1.89492 1.88922 1.90885 1.95225 1.90506 1.90125 1.91000 1.88601 1.95125 1.92286 1.86148 1.97411 1.85421 1.89429 1.93846 1.91586 1.84100 1.91354 1.93803 1.91584 1.94196 1.84368 1.91563 1.93671 1.90921 1.91580 2.13545 1.95007 2.19745 2.06878 2.10394 2.11046 2.15029 2.05585 2.07697 2.10413 2.10984 2.06870 2.11248 2.06318 2.10753 2.07462 2.10718 2.10137 2.06820 2.11313 2.10186 2.07660 2.07671 2.12987 -1.03002 1.08897 -3.13127 1.02270 3.12592 -1.09300 -0.02945 3.09070 0.87417 -1.28841 2.97676 -1.43780 2.68281 0.66479 2.95370 0.85505 -1.23546 -0.99647 -3.09512 1.09756 -2.94350 1.23187 -0.85435 0.98912 -1.11870 3.07827 2.80611 -1.26622 0.78638 -1.35276 0.85810 2.91070 0.71133 2.92219 -1.30840 -1.71070 1.40853 2.36751 -0.79644 0.30076 -2.86320 1.01267 -1.10768 3.05546 3.10838 0.98803 -1.13202 -1.11262 3.05022 0.93017 -0.99906 -3.04654 1.12038 1.13951 -0.90797 -3.02423 -3.08518 1.15053 -0.96573 -1.21715 1.92702 2.88330 -0.25570 0.80700 -2.33201 2.93787 -0.19102 -0.20636 2.94794 -3.13421 -0.02801 -0.00546 3.10073 -3.13951 0.00134 0.01423 -3.12811 -0.00661 3.13067 -3.11363 0.02366 -0.01053 3.13156 3.13183 -0.00926 -3.13427 0.01053 0.01162 -3.12677 -3.14040 -0.00202 0.00070 3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.003036 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.009440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 11 12 13 32 13 14 7 8 9 10 13 21 11 22 23 12 24 25 14 26 27 28 29 30 31 15 16 17 18 33 19 34 20 35 20 36 1.8196 1.473 1.4716 1.3907 0.9967 1.255 1.2713 1.4818 1.4855 1.4841 1.5719 1.531 1.1034 1.5375 1.1045 1.1164 1.5397 1.1175 1.1056 1.528 1.1009 1.1063 1.1111 1.1023 1.1024 1.1111 1.4998 1.4224 1.4237 1.411 1.0944 1.4066 1.0947 1.4087 1.0935 1.4115 1.0937 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 11 13 7 7 8 6 6 6 10 10 13 6 6 6 11 11 22 6 6 6 12 12 24 7 7 7 14 14 26 2 2 2 8 8 28 2 2 2 9 9 30 3 3 4 5 5 10 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 32 8 9 9 10 13 21 13 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 4 7 7 10 15 15 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 109.5795 109.7532 116.3735 114.3162 111.6586 115.0734 106.9696 107.3725 111.0783 108.1649 107.9157 109.2025 109.5114 111.5032 109.7904 108.5673 108.2441 109.3741 111.855 109.1507 108.929 109.4397 108.057 111.8059 110.1739 106.643 113.0995 106.2406 108.5437 111.0694 109.7702 105.4893 109.6315 111.0372 109.7694 111.2671 105.6434 109.7535 110.9642 109.385 109.7683 122.372 111.7179 125.897 118.5395 120.5531 120.9073 123.1986 117.793 119.0044 120.5551 120.8794 118.5352 121.0323 118.2124 120.7553 118.8715 120.7332 120.3949 118.5042 121.0728 120.423 118.9835 118.9897 122.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 12 11 11 11 32 32 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 13 13 13 21 21 21 6 6 10 10 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 5 5 10 10 14 14 17 17 14 14 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 28 29 9 30 31 4 7 10 13 21 10 13 21 11 22 23 11 22 23 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 3 4 3 4 3 4 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 5 15 5 15 5 15 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 -59.0165 62.3873 -179.4112 58.596 179.1061 -62.6163 -1.7078 177.0518 50.1332 -73.7779 170.5982 -82.4063 153.6826 38.0587 169.1955 48.9449 -70.8297 -57.0618 -177.3124 62.913 -168.6149 70.6188 -48.907 56.6418 -64.1245 176.3497 160.7485 -72.5832 45.0272 -77.5382 49.13 166.7405 40.719 167.3873 -75.0023 -98.0534 80.6534 135.615 -45.6782 17.2073 -164.0859 58.0015 -63.4834 175.0537 178.0808 56.5958 -64.8671 -63.7644 174.7506 53.2877 -57.2215 -174.5439 64.2061 65.3097 -52.0127 -173.2627 -176.7514 65.9262 -55.3238 -69.7423 110.3849 165.1949 -14.6779 46.2242 -133.6486 168.2861 -10.9835 -11.8436 168.8868 -179.5716 -1.6051 -0.3104 177.6561 -179.8877 0.0772 0.8111 -179.224 -0.3796 179.3725 -178.393 1.3591 -0.5987 179.4277 179.4374 -0.5363 -179.5752 0.6046 0.6719 -179.1483 -179.9388 -0.1187 0.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 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10.320748 2.485989 4.285808 4.589803 4.558712 1.484058 2.491826 2.456925 0.000000 7.081148 4.983357 3.653198 3.020345 2.409749 2.576963 1.571893 3.041882 3.310504 0.000000 10.905649 1.473034 5.153320 4.458003 6.624549 2.464368 3.831068 1.537506 2.877322 4.527465 0.000000 11.682997 1.471649 5.256370 5.505024 6.098021 2.467609 3.816378 2.877121 1.539691 4.709430 2.405929 0.000000 7.468426 5.174864 1.390667 1.255016 3.975927 2.421578 1.531019 3.086633 3.738170 2.558496 4.309435 4.794526 0.000000 6.132192 6.417030 3.976068 3.738753 1.271259 3.881732 2.567088 4.543732 4.464100 1.527978 6.021400 5.964559 3.227289 0.000000 4.633788 7.598466 4.503172 3.906261 2.409092 5.021888 3.660772 5.468495 5.825509 2.634033 6.999648 7.278420 3.781097 1.499754 0.000000 4.101688 7.704688 4.558020 3.340001 3.704205 5.210546 3.980948 5.350909 6.278309 3.076602 6.865316 7.598121 3.682023 2.570683 1.422364 0.000000 4.096920 8.880139 5.520874 5.217011 2.823594 6.294605 4.892441 6.843895 6.958490 3.903654 8.366792 8.461014 5.026460 2.503456 1.423679 2.452290 0.000000 2.789107 9.035040 5.597791 4.348497 4.863963 6.571000 5.348796 6.632313 7.680616 4.484259 8.117082 8.979309 4.862011 3.855814 2.460571 1.410961 2.830126 0.000000 2.791557 10.059263 6.415470 5.924669 4.227680 7.464272 6.062337 7.891576 8.247485 5.089361 9.426511 9.722687 5.954109 3.810868 2.463736 2.838788 1.406576 2.466918 0.000000 1.819561 10.104294 6.427156 5.539645 5.048387 7.558117 6.227364 7.776491 8.538023 5.297349 9.293114 9.928765 5.861642 4.312797 2.814235 2.427862 2.421959 1.408661 1.411538 0.000000 8.295149 4.808075 2.422488 3.313848 2.725485 2.095136 1.103397 3.428148 2.561835 2.183977 4.558477 3.967404 2.144956 2.650433 3.885503 4.502914 4.896409 5.839506 6.150951 6.525878 0.000000 8.827712 3.432685 3.887391 2.470133 5.504474 2.126632 2.710013 1.104469 3.409551 3.193647 2.175703 3.865196 2.717687 4.603531 5.257443 4.873663 6.674140 6.043491 7.578157 7.284939 3.745727 0.000000 9.239956 2.755375 4.927389 3.799060 5.095067 2.160798 2.907497 1.116447 2.764477 2.844880 2.168765 3.308544 3.721179 4.361837 5.282993 5.217070 6.625199 6.496007 7.676329 7.596611 3.808559 1.799550 0.000000 10.207588 2.778679 5.029137 5.067562 4.307351 2.164676 2.875885 2.779602 1.117457 3.142262 3.331446 2.176150 4.306476 4.263541 5.664914 6.213106 6.739675 7.618905 8.053563 8.412455 2.989538 3.789495 2.619856 0.000000 10.433642 3.432670 4.097027 4.931977 4.309974 2.121601 2.663955 3.407478 1.105564 3.633638 3.857668 2.173930 3.876013 4.477380 5.890014 6.513169 6.885186 7.904218 8.214408 8.637692 2.257854 4.231714 3.779836 1.799125 0.000000 6.742684 5.103084 4.030410 2.702070 3.324139 2.948345 2.208232 2.884956 3.916545 1.100858 4.409875 5.130551 2.727192 2.206007 2.759412 2.695920 4.138645 4.034791 5.116682 5.048898 3.090434 2.758685 2.572522 3.750211 4.445732 0.000000 7.865285 4.596575 4.502267 3.997090 2.590508 2.692148 2.165806 3.105201 2.945299 1.106252 4.438252 4.328793 3.473079 2.122259 3.386851 3.982423 4.491046 5.357463 5.744670 6.079858 2.575359 3.577516 2.637939 2.430694 3.348847 1.791727 0.000000 11.213649 2.124038 4.860310 4.415634 7.062504 2.740327 4.067954 2.178602 3.282546 5.056076 1.111084 2.675252 4.250931 6.475972 7.410327 7.225200 8.776055 8.438892 9.806348 9.634113 4.712425 2.489529 3.091462 4.009163 4.062355 4.984375 5.134216 0.000000 11.217765 2.062080 6.029007 4.994914 7.382043 3.430383 4.685793 2.189929 3.862143 5.153782 1.102308 3.332693 5.076292 6.677557 7.542122 7.268287 8.932792 8.443073 9.917868 9.677862 5.511791 2.559936 2.472836 4.124533 4.894030 4.836048 5.038751 1.810553 0.000000 12.479486 2.062975 6.176482 6.538199 6.555169 3.431687 4.661411 3.859295 2.190981 5.420806 3.334403 1.102367 5.769213 6.584626 7.975486 8.418595 9.077892 9.818322 10.389929 10.697914 4.661014 4.897674 4.095017 2.472228 2.563287 5.923977 4.868347 3.662957 4.113756 0.000000 11.991768 2.122612 4.975898 5.496612 6.562560 2.746874 4.057556 3.288601 2.177325 5.226721 2.676554 1.111073 4.756756 6.425368 7.683808 7.943958 8.871568 9.293364 10.101551 10.266176 4.132914 4.082202 3.995283 3.094107 2.474698 5.649415 5.040516 2.463070 3.661133 1.810579 0.000000 7.884718 6.557745 0.996659 2.402744 5.223258 4.002543 3.290953 4.752154 5.169752 4.413134 5.665880 6.022244 1.965744 4.685084 4.956718 4.785278 5.933691 5.636908 6.651047 6.500714 3.408534 4.277104 5.562276 5.940471 5.035390 4.616406 5.339741 5.255735 6.459971 6.987085 5.650513 0.000000 4.948657 6.912362 4.136365 2.481616 4.069744 4.533248 3.487306 4.483236 5.734658 2.750500 5.958626 6.932670 3.062425 2.823102 2.195156 1.094413 3.452807 2.159594 3.932717 3.413191 4.228191 3.891348 4.415949 5.748813 6.102037 2.098222 3.710646 6.296382 6.305330 7.820633 7.248778 4.335200 0.000000 4.971130 9.034077 5.843746 5.871578 2.462981 6.495697 5.113567 7.203245 6.946068 4.177277 8.686602 8.480923 5.469780 2.665213 2.167683 3.435023 1.094724 3.924578 2.179842 3.424490 4.906630 7.184179 6.966397 6.670225 6.744784 4.643745 4.577248 9.115337 9.324415 8.989286 8.918373 6.366915 4.348309 0.000000 2.916652 9.341812 5.999816 4.479736 5.837495 7.000534 5.900941 6.883013 8.219654 5.138352 8.296400 9.415466 5.232473 4.749205 3.455110 2.182561 3.923515 1.093518 3.453375 2.176891 6.511539 6.155556 6.786184 8.211592 8.529907 4.513620 6.037061 8.572499 8.518201 10.313186 9.687070 5.895534 2.492787 5.017987 0.000000 2.920121 11.034122 7.307479 6.975621 4.887534 8.434377 7.014816 8.923423 9.137958 6.051121 10.456638 10.638883 6.946690 4.685321 3.459467 3.932359 2.182306 3.453282 1.093654 2.179897 7.001995 8.646368 8.690568 8.912757 9.033937 6.149624 6.633947 10.840171 10.967866 11.258059 11.023744 7.538173 5.026192 2.530871 4.349389 0.000000 0.7511682 0.1192565 0.1141291 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10398 LenP2D= 33180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1357.16949565312 -1357.15448386979 0.015011783328 -1357.43418881974 -0.279704949948 -1357.40123390959 0.032954910149 -1357.52794070737 -0.126706797777 -1357.53677050195 -0.008829794586 -1357.53755531361 -0.000784811657 -1357.53774069782 -0.000185384205 -1357.53775223470 -0.000011536886 -1357.53771285569 0.000039379009 -1357.53771275044 0.000000105249 -1357.53771310880 -0.000000358354 -1357.53771332655 -0.000000217756 -1357.53771334121 -0.000000014657 -1357.53771334310 -0.000000001888 -1357.53771334316 -0.000000000059 -1357.53771334319 -0.000000000035 -1357.53771334 17 1.352967382250e+03 -6.495101756377e+03 2.131950158223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37597487e-02 -1.20786502e-01 -3.15117296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 8 7 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 -0.041514727 -0.014978980 -0.009969302 0.010390061 -0.011651176 0.012172891 0.006139788 0.028143584 -0.010213906 -0.022615529 -0.061615388 -0.021952847 0.009721563 0.073268151 0.032427176 -0.001328873 -0.002282872 0.013705609 0.005167172 0.011112270 -0.006907135 0.000487369 0.000733970 -0.015209707 0.003699595 0.007801608 -0.009294728 0.003431322 -0.017739729 0.008376868 -0.004235107 -0.010203499 0.001494500 0.002383796 0.004306674 0.010234797 0.016668580 0.048698449 0.023969919 -0.009347514 -0.065927728 -0.026042384 0.006588037 0.005369508 0.004378040 0.008391399 -0.008588507 -0.006917542 -0.002494838 0.007832020 0.006672392 0.002642512 -0.003728897 -0.006073235 -0.001597387 0.005607637 0.006463239 0.019406907 0.006300114 0.003856003 -0.001275793 -0.016845243 -0.004539391 0.003781748 0.001664190 0.004171886 0.001024497 0.000877291 0.003510152 -0.000792757 -0.003087378 0.001607124 -0.000118080 -0.003583514 -0.001039763 0.000505192 0.005150693 -0.000419730 -0.000955271 0.004867000 -0.001897282 -0.002873337 0.000887858 -0.005573604 -0.004375760 -0.000570527 -0.005807666 -0.001233298 0.007312891 -0.001365546 -0.001066305 0.005694522 -0.002512063 0.000038124 -0.003654161 0.002643904 -0.002073479 -0.000189036 0.000629203 0.001083071 0.000170669 0.000000299 -0.001142907 -0.001201603 -0.001583032 -0.002509770 0.000049138 0.001004863 0.073268151 0.015538049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1357.55790948346 -1357.55797129678 -0.000061813321 -1357.55796993889 0.000001357889 -1357.55797184507 -0.000001906180 -1357.55797190422 -0.000000059146 -1357.55797195070 -0.000000046484 -1357.55797195130 -0.000000000598 -1357.55797195143 -0.000000000128 -1357.55797195150 -0.000000000070 -1357.55797195148 0.000000000021 -1357.55797195 10 1.352042578856e+03 -6.451067510960e+03 2.110495811261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715453 -18.828918 -18.786029 -18.765842 -18.761538 -14.018290 -10.054265 -9.999918 -9.985554 -9.968713 -9.947578 -9.946642 -9.936706 -9.936670 -9.934860 -9.934770 -9.934362 -9.932228 -9.930801 -9.920982 -9.194464 -7.020181 -7.006664 -7.006023 -1.035993 -0.956374 -0.954784 -0.940019 -0.863117 -0.824610 -0.777360 -0.735239 -0.709727 -0.704982 -0.696640 -0.658005 -0.620763 -0.599158 -0.580607 -0.575955 -0.552961 -0.518925 -0.508660 -0.480051 -0.475815 -0.461040 -0.442562 -0.434860 -0.430547 -0.426337 -0.422114 -0.418471 -0.413223 -0.403701 -0.399131 -0.386145 -0.384511 -0.372563 -0.367315 -0.361741 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1.10181 2.38149 -0.42489 -0.33933 -0.00407 0.29481 -0.05613 -0.06628 -0.00076 0.09245 -0.03782 -0.25903 -0.08077 0.03111 0.05490 -0.02722 -0.00465 0.13759 0.05474 -0.02599 0.01161 -0.00497 0.02400 0.02380 0.02234 0.08278 0.00703 -0.00331 0.00040 -0.01120 0.00669 -0.05301 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 0.74384 1.22401 0.97466 1.01028 1.08952 0.92810 1.78492 1.80178 1.80076 0.22862 0.22756 0.22769 0.69721 0.90912 0.89548 0.61668 0.94853 0.93236 1.13243 0.85934 0.95043 0.90192 1.23336 0.99582 1.17081 0.42547 0.21620 0.35791 1.13238 0.85934 0.95767 0.88710 1.24850 1.14427 1.05001 0.48736 0.36835 0.25688 1.13253 0.85916 0.97381 0.86153 1.02767 1.10894 1.24063 0.36108 0.29908 0.39384 1.13254 0.85914 0.97623 0.86496 1.32975 1.04336 0.99010 0.44515 0.25845 0.31379 1.15934 0.83096 0.82374 0.75445 0.93574 0.95067 1.13470 0.13282 0.06876 0.32134 1.17436 0.81402 0.73521 0.60506 0.80301 0.94697 0.84922 -0.00215 0.15210 0.04336 1.17429 0.81419 0.73139 0.62750 0.91011 0.78477 0.95300 0.07937 0.06714 0.20711 1.17432 0.81420 0.73505 0.61239 0.85485 0.92656 0.85641 0.05418 0.18110 0.13969 1.17423 0.81408 0.72146 0.68323 0.87378 0.90953 0.90816 0.13411 0.15719 0.19937 1.17440 0.81413 0.74275 0.62657 0.82715 0.93671 0.82330 0.07929 0.18618 0.12262 1.17441 0.81414 0.74424 0.61591 0.90333 0.71595 0.96760 0.11910 0.06109 0.19974 1.17471 0.81380 0.81252 0.25332 0.72668 0.78834 0.89685 0.16499 0.06411 0.12418 1.17463 0.81372 0.78708 0.39241 0.92301 0.80858 0.72414 0.05901 0.07965 0.14937 1.17437 0.81386 0.75303 0.47207 0.90258 0.85789 0.84417 -0.09672 -0.04080 0.00068 1.17440 0.81393 0.75574 0.58420 0.94019 0.83768 0.82694 0.10692 0.15908 0.14246 1.17441 0.81400 0.75686 0.55364 0.90995 0.85441 0.83691 0.03000 0.19780 0.21028 1.17437 0.81406 0.75232 0.52725 0.90107 0.86388 0.85508 -0.04635 0.18501 0.20713 1.17438 0.81407 0.75231 0.53881 0.94482 0.84515 0.82904 0.11255 0.10114 0.10689 1.17454 0.81394 0.75530 0.64589 0.78283 0.88048 0.85769 -0.03180 0.10283 0.12279 0.51011 0.21060 0.51097 0.23670 0.51194 0.28355 0.51029 0.29033 0.51301 0.26432 0.51315 0.23389 0.50634 0.23956 0.51189 0.29235 0.51525 0.26549 0.51523 0.26554 0.51183 0.29162 0.47182 0.14667 0.51139 0.21946 0.50865 0.20804 0.51081 0.22740 0.51085 0.22799 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O N 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 -0.041126 -0.243696 -0.391857 -0.258279 -0.213479 -0.112521 -0.121160 -0.348864 -0.348733 -0.575130 -0.333107 -0.315513 0.180501 0.088391 0.318877 -0.341540 -0.338249 -0.233833 -0.219157 -0.104506 0.279296 0.252334 0.204508 0.199383 0.222669 0.252959 0.254099 0.195764 0.219256 0.219232 0.196550 0.381509 0.269152 0.283312 0.261788 0.261167 0.00000 2.07876563e-01 -6.88367453e-02 -5.30185481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5284 -0.1750 -1.3476 1.4580 -136.1463 -126.2027 -121.6338 3.3325 -4.3316 -2.1145 -8.1520 1.7916 6.3605 3.3325 -4.3316 -2.1145 90.0148 23.8833 -8.4435 31.9772 85.7214 17.4469 41.2274 26.0567 -6.2918 6.1070 -10804.9515 -881.4536 -912.7845 246.7957 -331.8536 73.6426 -109.9545 -125.7797 -206.8117 -1805.4013 -1797.7092 -317.8944 121.0644 -53.1159 42.3420 0 -1357.557972 4.263E-9 3.331E-5 -6.0608448,1.3319803,4.7288645,2.4776496,-3.2204564,-1.5720977 C01 [X(C14H16Cl1N1O4)] 0.2078766 -0.0688367 -0.5301855 @ 0.000000948 0.000004576 0.000000380 -0.000015181 0.000029845 0.000005246 0.000016454 0.000062856 -0.000040428 0.000000815 0.000052572 -0.000027862 -0.000004377 -0.000045073 -0.000015996 0.000023329 0.000066986 -0.000106123 -0.000054180 -0.000050155 -0.000022315 -0.000002141 -0.000035645 0.000090554 -0.000025384 -0.000031233 0.000082949 0.000012982 0.000032057 0.000026071 -0.000005298 0.000022965 -0.000023407 -0.000009167 -0.000031567 -0.000039960 0.000027272 -0.000091112 0.000128122 -0.000025032 0.000015729 -0.000033232 0.000012050 0.000015715 0.000014560 0.000012206 0.000048387 0.000044280 0.000015567 -0.000019194 -0.000031033 -0.000068187 -0.000020011 -0.000026766 -0.000054852 -0.000002027 -0.000003864 0.000083867 0.000016705 0.000026061 0.000030533 0.000041242 0.000009499 -0.000009820 -0.000014859 -0.000016130 0.000000055 0.000006078 -0.000020966 0.000001960 0.000009188 -0.000025923 0.000007568 0.000011219 -0.000003234 0.000016339 -0.000026348 0.000006853 -0.000023440 -0.000011652 -0.000009003 0.000007372 -0.000006017 0.000007321 0.000012790 -0.000006759 0.000012172 0.000008336 -0.000014008 0.000004181 0.000009229 -0.000002150 -0.000002273 -0.000021567 -0.000028790 -0.000019336 -0.000009301 -0.000012595 -0.000005883 -0.000000069 0.000005257 0.000003469 0.000008824 0.000010542 0.000015609 0.000019499 -0.000002724 -0.000003591 281.60709999999983 AuxInfo=1/0/N:16,17,18,19,8,9,11,12,10,15,20,7,14,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,14.3,17.1,19.1/rA:36ClOOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s2s8;s2s9;s3s4s7;s5s10;s14;s15;s15;s16;s17;s1s18s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210874 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:16,17,18,19,8,9,11,12,10,15,20,7,14,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,14.3,17.1,19.1/rA:36ClOOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s2s8;s2s9;s3s4s7;s5s10;s14;s15;s15;s16;s17;s1s18s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15678.inp" -scrdir="/scratch/" chk=000210874-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210874 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000068 0.086063 0.025683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.150718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.9711067093 240 556 240 78 78 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:16,17,18,19,8,9,11,12,10,15,20,7,14,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,14.3,17.1,19.1/rA:36ClOOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s2s8;s2s9;s3s4s7;s5s10;s14;s15;s15;s16;s17;s1s18s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.797770 0.000000 7.960620 5.898074 0.000000 7.007314 5.577316 2.319041 0.000000 6.830178 6.780554 4.418485 4.738232 0.000000 9.283589 2.888805 3.214325 3.140190 4.338073 0.000000 7.976644 4.333845 2.419442 2.484411 3.105275 1.481801 0.000000 9.415578 2.482366 4.167081 3.236666 5.257782 1.485511 2.521536 0.000000 10.320749 2.485989 4.285809 4.589803 4.558712 1.484058 2.491826 2.456926 0.000000 7.081148 4.983358 3.653199 3.020345 2.409748 2.576964 1.571894 3.041883 3.310505 0.000000 10.905650 1.473034 5.153320 4.458002 6.624549 2.464368 3.831068 1.537506 2.877322 4.527466 0.000000 11.682998 1.471648 5.256371 5.505024 6.098021 2.467609 3.816378 2.877121 1.539691 4.709430 2.405928 0.000000 7.468427 5.174863 1.390668 1.255017 3.975926 2.421578 1.531019 3.086633 3.738170 2.558497 4.309434 4.794526 0.000000 6.132192 6.417030 3.976068 3.738753 1.271258 3.881732 2.567088 4.543733 4.464100 1.527978 6.021400 5.964559 3.227289 0.000000 4.633788 7.598466 4.503172 3.906261 2.409092 5.021888 3.660772 5.468495 5.825509 2.634033 6.999648 7.278420 3.781097 1.499754 0.000000 4.101688 7.704687 4.558020 3.340001 3.704205 5.210546 3.980948 5.350909 6.278309 3.076601 6.865316 7.598121 3.682022 2.570683 1.422364 0.000000 4.096921 8.880140 5.520874 5.217012 2.823594 6.294606 4.892441 6.843896 6.958490 3.903654 8.366792 8.461014 5.026460 2.503456 1.423680 2.452291 0.000000 2.789106 9.035040 5.597791 4.348498 4.863962 6.571001 5.348797 6.632313 7.680617 4.484259 8.117082 8.979309 4.862012 3.855814 2.460571 1.410961 2.830127 0.000000 2.791557 10.059263 6.415470 5.924670 4.227680 7.464272 6.062337 7.891577 8.247485 5.089360 9.426511 9.722687 5.954109 3.810868 2.463736 2.838788 1.406576 2.466917 0.000000 1.819562 10.104294 6.427155 5.539645 5.048387 7.558117 6.227364 7.776491 8.538023 5.297348 9.293113 9.928765 5.861642 4.312797 2.814234 2.427862 2.421960 1.408660 1.411538 0.000000 8.295149 4.808075 2.422488 3.313847 2.725486 2.095136 1.103397 3.428148 2.561834 2.183977 4.558476 3.967404 2.144955 2.650433 3.885504 4.502914 4.896409 5.839507 6.150952 6.525878 0.000000 8.827712 3.432686 3.887391 2.470133 5.504474 2.126632 2.710013 1.104469 3.409551 3.193647 2.175704 3.865196 2.717686 4.603531 5.257443 4.873662 6.674140 6.043491 7.578156 7.284938 3.745726 0.000000 9.239956 2.755376 4.927389 3.799060 5.095066 2.160798 2.907497 1.116448 2.764477 2.844879 2.168765 3.308544 3.721179 4.361837 5.282993 5.217070 6.625199 6.496008 7.676329 7.596610 3.808559 1.799550 0.000000 10.207589 2.778680 5.029137 5.067562 4.307350 2.164676 2.875884 2.779603 1.117456 3.142262 3.331446 2.176151 4.306475 4.263541 5.664915 6.213106 6.739675 7.618906 8.053563 8.412455 2.989537 3.789496 2.619856 0.000000 10.433643 3.432670 4.097027 4.931977 4.309975 2.121602 2.663955 3.407479 1.105565 3.633640 3.857668 2.173931 3.876013 4.477380 5.890015 6.513170 6.885186 7.904219 8.214409 8.637693 2.257854 4.231715 3.779836 1.799125 0.000000 6.742684 5.103084 4.030410 2.702070 3.324138 2.948346 2.208231 2.884957 3.916544 1.100858 4.409875 5.130551 2.727191 2.206007 2.759412 2.695920 4.138645 4.034792 5.116682 5.048898 3.090433 2.758685 2.572521 3.750211 4.445733 0.000000 7.865285 4.596575 4.502267 3.997090 2.590507 2.692148 2.165805 3.105202 2.945300 1.106252 4.438252 4.328793 3.473079 2.122258 3.386851 3.982423 4.491046 5.357463 5.744669 6.079858 2.575359 3.577516 2.637939 2.430694 3.348847 1.791727 0.000000 11.213649 2.124038 4.860311 4.415634 7.062504 2.740327 4.067954 2.178602 3.282546 5.056077 1.111084 2.675252 4.250931 6.475972 7.410327 7.225200 8.776055 8.438893 9.806348 9.634113 4.712425 2.489530 3.091462 4.009163 4.062355 4.984375 5.134216 0.000000 11.217766 2.062081 6.029008 4.994914 7.382043 3.430383 4.685793 2.189929 3.862143 5.153783 1.102308 3.332693 5.076292 6.677557 7.542122 7.268287 8.932793 8.443074 9.917868 9.677862 5.511791 2.559936 2.472837 4.124533 4.894030 4.836048 5.038751 1.810553 0.000000 12.479486 2.062975 6.176482 6.538198 6.555169 3.431687 4.661411 3.859295 2.190981 5.420806 3.334402 1.102367 5.769212 6.584626 7.975486 8.418594 9.077892 9.818322 10.389928 10.697913 4.661013 4.897675 4.095017 2.472228 2.563287 5.923977 4.868347 3.662957 4.113756 0.000000 11.991767 2.122612 4.975898 5.496611 6.562560 2.746873 4.057556 3.288601 2.177325 5.226722 2.676553 1.111073 4.756755 6.425368 7.683808 7.943957 8.871568 9.293363 10.101551 10.266175 4.132913 4.082202 3.995282 3.094107 2.474698 5.649414 5.040516 2.463069 3.661132 1.810579 0.000000 7.884718 6.557745 0.996659 2.402743 5.223258 4.002543 3.290954 4.752154 5.169753 4.413135 5.665880 6.022244 1.965745 4.685084 4.956718 4.785277 5.933691 5.636908 6.651046 6.500714 3.408535 4.277104 5.562276 5.940471 5.035390 4.616405 5.339741 5.255736 6.459972 6.987085 5.650513 0.000000 4.948658 6.912362 4.136364 2.481617 4.069744 4.533248 3.487306 4.483237 5.734658 2.750499 5.958626 6.932670 3.062425 2.823102 2.195155 1.094412 3.452807 2.159594 3.932717 3.413191 4.228191 3.891347 4.415948 5.748813 6.102037 2.098223 3.710646 6.296382 6.305331 7.820633 7.248777 4.335200 0.000000 4.971130 9.034077 5.843745 5.871579 2.462980 6.495697 5.113567 7.203245 6.946067 4.177276 8.686602 8.480923 5.469780 2.665212 2.167684 3.435024 1.094723 3.924578 2.179843 3.424491 4.906630 7.184178 6.966397 6.670224 6.744784 4.643745 4.577247 9.115337 9.324415 8.989285 8.918372 6.366915 4.348309 0.000000 2.916652 9.341812 5.999816 4.479737 5.837495 7.000534 5.900941 6.883013 8.219654 5.138351 8.296400 9.415466 5.232473 4.749205 3.455109 2.182561 3.923516 1.093519 3.453375 2.176891 6.511539 6.155556 6.786184 8.211592 8.529908 4.513620 6.037061 8.572499 8.518201 10.313186 9.687069 5.895533 2.492787 5.017987 0.000000 2.920122 11.034123 7.307479 6.975622 4.887534 8.434377 7.014816 8.923424 9.137958 6.051120 10.456638 10.638884 6.946690 4.685321 3.459467 3.932359 2.182306 3.453282 1.093654 2.179898 7.001995 8.646368 8.690568 8.912757 9.033937 6.149624 6.633947 10.840171 10.967866 11.258059 11.023744 7.538173 5.026192 2.530871 4.349390 0.000000 C14H16ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:16,17,18,19,8,9,11,12,10,15,20,7,14,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,13.3,14.3,17.1,19.1/rA:36ClOOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s2s8;s2s9;s3s4s7;s5s10;s14;s15;s15;s16;s17;s1s18s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7511682 0.1192565 0.1141291 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= 12246 NPrTT= 61892 LenC2= 10398 LenP2D= 33180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1357.19435046927 -1356.43090360139 0.763446867886 -1357.03455312111 -0.603649519721 -1357.34729437005 -0.312741248942 -1357.52324651415 -0.175952144099 -1357.54361886789 -0.020372353737 -1357.55597766912 -0.012358801229 -1357.55772508976 -0.001747420647 -1357.55788563528 -0.000160545522 -1357.55791182297 -0.000026187686 -1357.55801711828 -0.000105295311 -1357.55801204982 0.000005068462 -1357.55802002325 -0.000007973434 -1357.55802040640 -0.000000383146 -1357.55802087754 -0.000000471135 -1357.55802089781 -0.000000020272 -1357.55802089872 -0.000000000910 -1357.55802089881 -0.000000000090 -1357.55802089883 -0.000000000022 -1357.55802090 19 1.352042467974e+03 -6.451067173037e+03 2.110495577455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.92D+02 1.43D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.24D+02 2.34D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 7.50D-01 1.54D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.05D-04 3.75D-03. 84 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.20D-07 2.61D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.27D-11 3.20D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.01D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.021 -16.044 170.168 1.039 12.344 118.288 447.456 -49.999 363.664 -4.946 51.702 209.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4382.200S 2017-11-20T13:28:23.000+01:00 -100.71545 -18.82892 -18.78604 -18.76584 -18.76153 -14.01828 -10.05427 -9.99991 -9.98556 -9.96871 -9.94758 -9.94664 -9.93671 -9.93667 -9.93487 -9.93478 -9.93437 -9.93223 -9.93081 -9.92098 -9.19447 -7.02018 -7.00667 -7.00602 -1.03600 -0.95637 -0.95479 -0.94002 -0.86311 -0.82461 -0.77736 -0.73524 -0.70972 -0.70499 -0.69664 -0.65801 -0.62076 -0.59915 -0.58061 -0.57596 -0.55296 -0.51893 -0.50866 -0.48006 -0.47581 -0.46104 -0.44256 -0.43486 -0.43055 -0.42634 -0.42212 -0.41847 -0.41322 -0.40370 -0.39914 -0.38614 -0.38451 -0.37256 -0.36732 -0.36174 -0.35925 -0.35072 -0.34625 -0.33691 -0.32958 -0.32743 -0.32549 -0.31793 -0.29647 -0.29218 -0.27983 -0.26699 -0.25379 -0.25252 -0.23631 -0.21529 -0.21145 -0.18691 -0.10911 -0.07394 -0.06312 -0.02497 -0.02317 0.02532 0.04456 0.06989 0.07879 0.08778 0.09032 0.09346 0.09918 0.10517 0.11037 0.11710 0.12866 0.13647 0.13881 0.14047 0.14603 0.14741 0.15477 0.15921 0.16312 0.17173 0.17401 0.18232 0.18636 0.19130 0.19868 0.20276 0.20590 0.21566 0.22069 0.23270 0.24822 0.25221 0.26211 0.27002 0.28470 0.29293 0.29329 0.29498 0.29883 0.31162 0.31482 0.32163 0.33194 0.33676 0.34249 0.34420 0.35333 0.35971 0.36277 0.37064 0.37774 0.37881 0.38507 0.38992 0.39521 0.39711 0.40166 0.41387 0.43027 0.43977 0.44072 0.44855 0.45264 0.47020 0.47524 0.48385 0.49276 0.50068 0.51658 0.52307 0.53428 0.57106 0.58962 0.59744 0.59892 0.62316 0.63184 0.66095 0.66585 0.67293 0.67905 0.69019 0.69996 0.72700 0.74044 0.76011 0.76784 0.78525 0.78675 0.80669 0.82965 0.83201 0.84257 0.85506 0.86208 0.88650 0.88905 0.89921 0.90994 0.93464 0.94527 0.96460 0.98109 0.98688 1.00642 1.01252 1.03939 1.04861 1.05423 1.05486 1.06964 1.09571 1.10723 1.11381 1.13732 1.16641 1.17203 1.18760 1.19643 1.22404 1.24867 1.25835 1.30207 1.33983 1.39065 1.44187 1.47692 1.50086 1.64750 1.68515 1.70017 1.72454 5.86265 5.89511 5.89781 8.79601 22.28532 22.38730 22.46676 22.48960 22.54581 22.54853 22.55457 22.58812 22.61860 22.63625 22.66025 22.67054 22.68517 22.75887 31.52161 41.44098 41.51623 41.53016 41.54604 217.69774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O N 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 -0.041158 -0.243707 -0.391959 -0.258311 -0.213471 -0.112612 -0.120752 -0.348785 -0.348955 -0.575146 -0.333209 -0.315364 0.180547 0.088406 0.318707 -0.341504 -0.338233 -0.233804 -0.219235 -0.104379 0.279189 0.252341 0.204520 0.199415 0.222704 0.252929 0.254084 0.195800 0.219262 0.219216 0.196523 0.381503 0.269187 0.283289 0.261777 0.261184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O N C C C C C C C C C C C C C C -0.041158 -0.243707 -0.010456 -0.258311 -0.213471 -0.112612 0.158438 0.108075 0.073165 -0.068133 0.081852 0.100375 0.180547 0.088406 0.318707 -0.072317 -0.054943 0.027973 0.041949 -0.104379 0.00000 -1.95587701e-01 -4.74781487e-01 2.55881714e-01 2.88021138e+02 -1.60444860e+01 1.70167774e+02 1.03868413e+00 1.23442584e+01 1.18287524e+02 -8.8303 -0.0012 -0.0009 -0.0004 3.6343 10.6641 20.1756 28.0037 47.0583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8041 27.9776 46.9859 50.4298 66.8217 70.0227 83.8195 113.3809 143.7295 170.3894 187.3528 209.5106 242.9296 254.6163 298.8123 313.9183 319.1893 335.5941 386.2920 398.4409 408.9514 437.9456 465.7868 467.4742 491.1214 517.0886 580.6425 598.9104 609.7523 621.9762 645.1683 689.6053 700.2074 729.8285 756.8001 794.4291 805.2158 818.8340 835.1651 844.6202 854.4343 906.9834 964.0147 970.4582 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