Gaussian 09 GINC-KIMIK2024 CBGUSER 000036271 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:22,21,16,17,18,19,7,11,9,13,15,10,6,8,20,5,14,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:38ClOON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8;s2s9;s4s6;s3s11s12;s4s8;s10;s10;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s11;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17520.inp" -scrdir="/scratch/" chk=000036271.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 000036271 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 12 21 14 22 13 15 6 8 9 7 13 10 23 24 11 15 12 25 16 17 14 26 14 27 28 18 29 19 30 20 31 20 32 33 34 35 36 37 38 1.721 1.3626 1.4261 1.3624 1.4263 1.3501 1.3522 1.3997 1.4102 1.4045 1.4928 1.3864 1.515 1.1004 1.0967 1.4047 1.3963 1.3961 1.0827 1.3832 1.3833 1.3948 1.0882 1.3929 1.0859 1.0866 1.395 1.0819 1.3949 1.086 1.3948 1.087 1.3949 1.0869 1.0934 1.0946 1.0947 1.0946 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 14 13 6 6 8 5 5 7 6 6 6 10 10 23 5 5 11 5 5 12 7 7 16 8 8 14 2 2 9 4 4 6 3 3 11 4 4 8 10 10 18 10 10 19 16 16 20 17 17 20 1 1 18 2 2 2 33 33 34 3 3 3 36 36 37 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 15 8 9 9 7 13 13 10 23 24 23 24 24 11 15 15 12 25 25 16 17 17 14 26 26 9 14 14 6 27 27 11 12 12 8 28 28 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 117.0131 117.023 116.4041 118.9476 121.9384 119.114 122.9333 118.4794 118.5873 113.8851 109.0525 112.2139 108.4379 110.3534 102.1778 119.8251 117.4778 122.6971 120.5781 122.6074 116.7382 119.1587 119.1447 121.6966 120.2988 120.1964 119.5047 119.3812 120.4856 120.1332 124.2245 114.2315 121.544 119.4044 120.5449 120.0507 124.4666 114.3018 121.2316 119.1457 122.7469 118.0792 119.1518 121.4456 119.4026 120.0076 119.2095 120.7817 120.0007 119.1949 120.8043 120.0054 119.997 119.9976 108.2645 110.6263 110.4891 108.6527 108.656 110.0889 110.5013 108.2555 110.6264 108.6596 110.0933 108.6409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 22 22 14 14 14 15 15 13 13 8 8 9 9 6 6 9 9 6 6 8 8 5 5 5 13 13 13 5 5 7 7 6 6 23 23 24 24 5 5 15 15 5 5 11 11 5 5 25 25 7 7 17 17 7 7 16 16 8 8 26 26 2 2 9 9 10 10 29 29 10 10 30 30 16 16 31 31 17 17 32 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 21 21 21 14 14 22 22 22 13 13 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 13 13 13 13 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 14 33 34 35 11 12 36 37 38 6 27 8 28 7 13 7 13 11 15 11 15 12 25 12 25 10 23 24 10 23 24 4 27 4 27 16 17 16 17 16 17 14 26 14 26 4 28 4 28 2 14 2 14 18 29 18 29 19 30 19 30 3 12 3 12 3 11 3 11 20 31 20 31 20 32 20 32 1 19 1 19 1 18 1 18 89.9826 -89.9972 179.7003 60.7474 -61.4229 90.0672 -89.9979 -61.4983 179.6189 60.6858 -0.0013 179.946 -0.0037 -179.9845 -179.9554 0.0087 0.0118 179.9759 179.9611 -0.013 -0.007 -179.9811 -179.966 -3.2464 0.0011 176.7207 -90.0376 148.7054 36.2417 89.9983 -31.2587 -143.7223 -0.0014 -179.9449 179.9643 0.0207 89.9944 -89.9323 -148.4073 31.6661 -37.2551 142.8182 0.0071 179.9369 179.9798 -0.0904 0.0109 179.9905 -179.9624 0.0172 -179.975 0.0048 3.1191 -176.9011 -179.9345 2.0341 -0.0097 -178.0412 179.9374 -0.0986 0.0127 179.9766 179.9341 -0.0011 0.0038 -179.9314 0.0403 179.9748 -179.9393 -0.0048 -0.0008 -179.5986 178.1227 -1.4751 -0.0051 -179.9977 -179.9698 0.0376 179.9508 0.0081 -0.4579 179.5995 -179.9478 -0.0051 0.0447 179.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 12216 LenP2D= 38842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00720 0.01023 0.01343 0.01368 0.01593 0.01668 0.02034 0.02046 0.02069 0.02100 0.02103 0.02131 0.02155 0.02157 0.02157 0.02162 0.02169 0.02191 0.02193 0.02219 0.02229 0.02254 0.02294 0.02296 0.02313 0.02378 0.02589 0.04152 0.05306 0.06392 0.10214 0.10273 0.10415 0.10764 0.10822 0.13697 0.14890 0.15697 0.15868 0.15993 0.15998 0.16000 0.16000 0.16000 0.16010 0.16017 0.16043 0.16073 0.16161 0.16509 0.20795 0.21952 0.22011 0.23108 0.23251 0.23412 0.23558 0.24065 0.24371 0.24863 0.24956 0.24999 0.25014 0.25399 0.26527 0.27326 0.28724 0.31498 0.33207 0.33574 0.33730 0.34218 0.34280 0.34331 0.34369 0.34425 0.34450 0.34858 0.35041 0.35164 0.35213 0.35255 0.35261 0.35322 0.35741 0.35863 0.38864 0.40383 0.41739 0.41775 0.42450 0.42967 0.43884 0.44130 0.45703 0.45777 0.46177 0.46493 0.46805 0.47418 0.48188 0.49029 0.50821 0.51528 0.52499 0.54007 0.55236 RFO step: Lambda=-6.38820647D-07. 1 2 3 0.00229056 0.00000305 0.00000000 0.00000233 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.45278 2.66501 2.80623 2.66811 2.80412 2.61778 2.54258 2.72871 2.73684 2.70420 2.87617 2.64834 2.89486 2.09422 2.09312 2.70258 2.71276 2.63659 2.06581 2.67863 2.67985 2.63285 2.06990 2.73409 2.07277 2.07435 2.67113 2.07297 2.66889 2.07081 2.65895 2.06684 2.66102 2.06710 2.07905 2.08684 2.08971 2.09038 2.07917 2.08719 2.00637 2.00319 2.04398 2.05626 2.16017 2.06672 2.13115 2.05786 2.09412 2.01278 1.88231 1.91770 1.89468 1.89934 1.84998 2.09093 2.06514 2.12690 2.11174 2.11323 2.05765 2.10167 2.11336 2.06759 2.10784 2.10122 2.07397 2.06612 2.11591 2.10040 2.18208 2.00525 2.09586 2.07623 2.11885 2.08717 2.16102 2.03433 2.08782 2.11738 2.09024 2.07557 2.11430 2.08822 2.08065 2.06946 2.11039 2.10333 2.07278 2.10903 2.10137 2.07880 2.07953 2.12485 1.83786 1.93680 1.91443 1.93224 1.91923 1.92172 1.91717 1.83849 1.93729 1.91883 1.91966 1.93100 2.06060 -1.12257 3.07709 0.98560 -1.14163 2.04820 -1.14002 -1.12735 3.09011 0.99945 -0.00452 3.13397 -0.00167 -3.13879 -3.12916 0.00076 0.02248 -3.13079 3.11323 -0.00621 -0.03786 3.12589 -3.13505 0.04356 0.01664 -3.08793 -1.19714 2.96575 0.95681 1.95637 -0.16394 -2.17287 0.00490 -3.13344 3.13507 -0.00326 2.45767 -0.72057 -1.71190 1.39304 0.29406 -2.88418 0.01124 -3.11112 3.12987 0.00751 0.00697 -3.13922 -3.11198 0.02501 3.13118 0.03078 -0.04629 3.13650 3.10319 -0.03594 -0.00270 3.14135 -3.10355 0.04465 0.00209 -3.13289 3.13209 0.03626 -0.02843 -3.12426 0.03150 3.12618 3.13070 -0.05781 0.00190 3.14071 3.14105 -0.00332 -0.00070 -3.14127 3.13430 -0.00626 3.13826 -0.00045 -0.00057 -3.13927 -3.13884 -0.00014 0.00173 3.14043 -0.00017 -0.00009 0.00006 -0.00014 0.00003 -0.00002 0.00010 -0.00004 0.00009 -0.00003 -0.00012 0.00011 0.00011 0.00003 0.00006 -0.00003 -0.00002 0.00012 0.00003 0.00000 -0.00006 0.00011 0.00001 -0.00016 0.00001 0.00000 0.00004 0.00003 0.00008 -0.00001 0.00004 0.00002 0.00002 0.00003 0.00000 0.00003 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00004 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00014 0.00010 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00013 0.00030 0.00023 -0.00006 0.00000 -0.00002 0.00004 3.45225 2.66488 2.80653 2.66778 2.80434 2.61769 2.54279 2.72853 2.73697 2.70414 2.87570 2.64857 2.89526 2.09431 2.09328 2.70252 2.71263 2.63683 2.06586 2.67857 2.67959 2.63307 2.06992 2.73358 2.07276 2.07431 2.67122 2.07302 2.66909 2.07075 2.65903 2.06690 2.66100 2.06716 2.07905 2.08689 2.08973 2.09036 2.07917 2.08724 2.00610 2.00296 2.04404 2.05644 2.15986 2.06684 2.13114 2.05776 2.09424 2.01269 1.88275 1.91818 1.89483 1.89879 1.84954 2.09090 2.06506 2.12702 2.11153 2.11364 2.05745 2.10096 2.11386 2.06781 2.10768 2.10130 2.07405 2.06627 2.11564 2.10048 2.18206 2.00526 2.09586 2.07645 2.11849 2.08733 2.16099 2.03392 2.08826 2.11728 2.09041 2.07549 2.11411 2.08855 2.08050 2.06952 2.11025 2.10341 2.07294 2.10871 2.10154 2.07879 2.07968 2.12471 1.83769 1.93659 1.91445 1.93231 1.91934 1.92190 1.91722 1.83829 1.93682 1.91905 1.92001 1.93102 2.05912 -1.12522 3.08141 0.99005 -1.13727 2.04902 -1.13866 -1.12428 3.09300 1.00269 -0.00477 3.13342 -0.00119 -3.13868 -3.12919 0.00142 0.02289 -3.12969 3.11341 -0.00665 -0.03810 3.12503 -3.13577 0.04279 0.01636 -3.08826 -1.19947 2.96296 0.95406 1.95334 -0.16742 -2.17632 0.00456 -3.13345 3.13541 -0.00261 2.45695 -0.72090 -1.71202 1.39332 0.29321 -2.88464 0.01168 -3.11064 3.13095 0.00863 0.00683 -3.13899 -3.11276 0.02461 3.13062 0.03138 -0.04679 3.13717 3.10358 -0.03561 -0.00270 3.14130 -3.10378 0.04449 0.00223 -3.13269 3.13248 0.03614 -0.02808 -3.12442 0.03174 3.12696 3.12976 -0.05821 0.00176 3.14047 3.14097 -0.00350 -0.00084 -3.14145 3.13410 -0.00651 3.13845 -0.00032 -0.00027 -3.13904 -3.13890 -0.00013 0.00171 3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000039 0.008345 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127598e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 12 21 14 22 13 15 6 8 9 7 13 10 23 24 11 15 12 25 16 17 14 26 14 27 28 18 29 19 30 20 31 20 32 33 34 35 36 37 38 1.8271 1.4103 1.485 1.4119 1.4839 1.3853 1.3455 1.444 1.4483 1.431 1.522 1.4014 1.5319 1.1082 1.1076 1.4301 1.4355 1.3952 1.0932 1.4175 1.4181 1.3932 1.0953 1.4468 1.0969 1.0977 1.4135 1.097 1.4123 1.0958 1.4071 1.0937 1.4082 1.0939 1.1002 1.1043 1.1058 1.1062 1.1002 1.1045 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 14 13 6 6 8 5 5 7 6 6 6 10 10 23 5 5 11 5 5 12 7 7 16 8 8 14 2 2 9 4 4 6 3 3 11 4 4 8 10 10 18 10 10 19 16 16 20 17 17 20 1 1 18 2 2 2 33 33 34 3 3 3 36 36 37 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 15 8 9 9 7 13 13 10 23 24 23 24 24 11 15 15 12 25 25 16 17 17 14 26 26 9 14 14 6 27 27 11 12 12 8 28 28 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 114.9563 114.7743 117.1116 117.8151 123.7684 118.4141 122.106 117.9067 119.984 115.324 107.8486 109.876 108.5574 108.8243 105.9961 119.8013 118.3238 121.8623 120.9938 121.0791 117.8945 120.4168 121.0867 118.4642 120.7704 120.3908 118.8299 118.38 121.2325 120.3442 125.0238 114.8921 120.0838 118.9593 121.4014 119.5858 123.8174 116.5586 119.6235 121.317 119.7617 118.9212 121.1402 119.6461 119.2126 118.5716 120.9163 120.5119 118.7617 120.8384 120.3999 119.1064 119.1482 121.7451 105.3014 110.9704 109.689 110.7091 109.9637 110.1066 109.8457 105.3377 110.9987 109.941 109.9882 110.6382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 21 21 12 12 12 22 22 14 14 14 15 15 13 13 8 8 9 9 6 6 9 9 6 6 8 8 5 5 5 13 13 13 5 5 7 7 6 6 23 23 24 24 5 5 15 15 5 5 11 11 5 5 25 25 7 7 17 17 7 7 16 16 8 8 26 26 2 2 9 9 10 10 29 29 10 10 30 30 16 16 31 31 17 17 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 21 21 21 14 14 22 22 22 13 13 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 13 13 13 13 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 14 33 34 35 11 12 36 37 38 6 27 8 28 7 13 7 13 11 15 11 15 12 25 12 25 10 23 24 10 23 24 4 27 4 27 16 17 16 17 16 17 14 26 14 26 4 28 4 28 2 14 2 14 18 29 18 29 19 30 19 30 3 12 3 12 3 11 3 11 20 31 20 31 20 32 20 32 1 19 1 19 1 18 1 118.0639 -64.3187 176.3045 56.4706 -65.4107 117.3531 -65.3184 -64.5924 177.0502 57.2644 -0.2591 179.563 -0.0958 -179.8397 -179.2876 0.0435 1.2881 -179.3809 178.375 -0.3557 -2.1691 179.1003 -179.6254 2.4957 0.9534 -176.9254 -68.5909 169.9247 54.8212 112.0915 -9.3928 -124.4963 0.2806 -179.5329 179.6265 -0.1871 140.8143 -41.2854 -98.0848 79.8155 16.8481 -165.2515 0.6442 -178.2541 179.3286 0.4302 0.3995 -179.864 -178.3035 1.4329 179.4032 1.7638 -2.6523 179.7084 177.7997 -2.0592 -0.155 179.9862 -177.8205 2.5584 0.1199 -179.5012 179.4555 2.0776 -1.6292 -179.0071 1.8049 179.1169 179.3759 -3.3121 0.109 179.9495 179.969 -0.1905 -0.0404 -179.9816 179.5823 -0.3589 179.8088 -0.0258 -0.0324 -179.867 -179.8423 -0.0078 0.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 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7.188239 9.480001 2.506040 5.017810 0.000000 2.925273 6.975211 8.312998 6.406398 5.507615 5.103567 4.752904 6.330387 5.608194 3.458316 7.141157 6.475345 5.613084 7.228757 6.696297 3.918136 2.185184 3.446807 1.093860 2.176769 6.991670 9.426370 5.090279 5.589306 5.304806 7.938990 5.727425 7.516326 5.015046 2.507935 4.345695 0.000000 7.723348 2.068310 3.878513 8.363165 5.638222 6.809887 7.007426 6.077626 4.320037 6.644604 5.393376 3.329787 8.032096 4.057316 7.494149 6.438707 6.996112 6.608051 7.155568 6.959166 1.100188 3.940714 8.112872 6.727974 4.303361 6.106749 8.956399 8.042487 6.479269 7.431147 6.775598 7.696995 0.000000 8.184283 2.144408 2.400921 7.396431 4.984071 6.318760 6.894315 5.019846 3.957455 6.688870 4.086454 2.714474 7.340907 2.826802 6.360543 6.862856 6.825104 7.169402 7.131201 7.288118 1.104309 2.966837 7.986159 6.808243 4.377542 4.616730 8.356318 6.731348 7.069622 6.995701 7.585736 7.523315 1.813610 0.000000 6.405185 2.129452 3.777444 7.208328 4.623814 5.711309 5.972823 5.093349 3.473767 5.430954 4.625771 2.761545 6.867120 3.539949 6.426082 5.430470 5.510176 5.524731 5.602032 5.600169 1.105825 4.457386 7.062919 5.958151 3.520906 5.408647 7.763206 7.020999 5.750522 5.876296 5.904034 6.032531 1.806662 1.811615 0.000000 11.084990 3.789381 2.130732 6.825192 5.104455 6.437733 7.359708 4.609305 4.632422 7.972953 3.464848 3.542569 7.119814 2.754838 5.661184 8.423287 8.482087 9.301204 9.353156 9.718435 4.455533 1.106179 8.265933 7.027920 5.412054 3.539510 8.163561 5.741406 8.302985 8.401079 9.822340 9.911208 4.913718 4.001438 5.364407 0.000000 11.153822 3.898162 2.067879 8.008027 6.098746 7.522012 8.387313 5.633305 5.407287 8.718931 4.319774 4.068656 8.295844 3.329670 6.772738 9.056965 9.075405 9.709776 9.725417 10.013795 3.945701 1.100247 9.385103 8.120548 6.107783 4.326914 9.373524 6.808702 9.030089 9.054642 10.158692 10.186996 4.229883 3.211389 4.918693 1.806751 0.000000 9.953270 2.425895 2.143923 7.357466 5.040611 6.393770 7.031090 4.976754 4.103488 7.357307 3.957528 2.843053 7.364361 2.717432 6.286719 7.548126 7.909953 8.254855 8.588214 8.734050 2.975548 1.104492 8.050438 6.624986 4.622863 4.400564 8.390349 6.605540 7.404461 8.041819 8.638224 9.196454 3.212538 2.747251 4.012609 1.810746 1.813033 0.000000 0.3469002 0.1519608 0.1173461 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 12223 LenP2D= 38753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.57D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1359.13808913231 -1359.21817894806 -0.080089815753 -1359.37885152388 -0.160672575816 -1358.89396737517 0.484884148706 -1359.38782148285 -0.493854107684 -1359.44373933941 -0.055917856553 -1359.44415496340 -0.000415623993 -1359.44420350226 -0.000048538864 -1359.44421157258 -0.000008070322 -1359.44449564734 -0.000284074757 -1359.44449562254 0.000000024799 -1359.44449614660 -0.000000524060 -1359.44449640356 -0.000000256959 -1359.44449642100 -0.000000017435 -1359.44449642279 -0.000000001792 -1359.44449642295 -0.000000000166 -1359.44449642307 -0.000000000115 -1359.44449642298 0.000000000087 -1359.44449642 18 1.355482423180e+03 -6.793511104845e+03 2.275918165146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.11164135e-01 7.92359327e-01 6.74306895e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033454367 0.022429291 -0.023670795 -0.018215008 0.013800680 0.030767049 -0.008478580 0.023655069 -0.029324756 -0.019575278 -0.008802546 -0.015417251 0.004158445 0.015977184 0.009575322 0.017115986 -0.011620473 0.008732647 0.009070771 -0.002088903 0.018147706 -0.007989500 0.000865561 -0.006414964 -0.012315537 0.015021318 0.002614995 -0.029697852 -0.015858447 0.020950668 -0.010215995 0.006368637 -0.001903989 0.033627362 -0.007568815 0.009295704 0.012068656 -0.002617507 0.006034650 -0.007200304 -0.033739982 -0.013333205 0.007302533 -0.031883198 -0.010100932 0.007371466 0.016708710 -0.005894256 0.013471822 -0.003992611 -0.006746592 -0.002514190 0.014798870 -0.002586524 0.011893929 -0.009889968 -0.004290668 -0.021880124 -0.014485790 0.014654850 0.002864174 0.013602791 -0.010458874 -0.013652323 0.001061521 0.010525528 0.002261402 -0.006087974 -0.001309893 -0.004957249 0.006469019 0.000564474 0.004618690 0.001893218 0.002972612 -0.003864493 -0.001398480 -0.002883750 0.007143616 -0.001609998 0.004091992 -0.006693555 -0.001266783 -0.004449253 -0.007006912 0.001507177 0.002890944 -0.000441918 -0.005615219 0.001890759 0.001902686 0.005511031 -0.002275214 0.005648740 -0.000567916 -0.002636695 -0.002279826 0.002960578 0.004292529 -0.001963391 0.000323704 -0.008620265 0.009645809 -0.000017597 -0.003139510 -0.003150347 -0.008938909 0.002749827 -0.002120768 0.003214895 -0.004163680 0.000592696 0.001881863 0.008868810 0.033739982 0.012157662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1359.47775901996 -1359.47826138830 -0.000502368337 -1359.47826169202 -0.000000303725 -1359.47826333606 -0.000001644033 -1359.47852419646 -0.000260860404 -1359.47852415663 0.000000039833 -1359.47852445300 -0.000000296369 -1359.47852464873 -0.000000195736 -1359.47852466732 -0.000000018592 -1359.47852466796 -0.000000000637 -1359.47852466817 -0.000000000208 -1359.47852466811 0.000000000060 -1359.47852467 12 1.353758752396e+03 -6.751306646975e+03 2.256000317523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703465 -18.793649 -18.793240 -13.999837 -9.978168 -9.976437 -9.970458 -9.949980 -9.949094 -9.939469 -9.935445 -9.933047 -9.931133 -9.930979 -9.929815 -9.925589 -9.924643 -9.922233 -9.922198 -9.921173 -9.919402 -9.918837 -9.182476 -7.008192 -6.994535 -6.994207 -0.976932 -0.956544 -0.866290 -0.813188 -0.792404 -0.771712 -0.741907 -0.707457 -0.698750 -0.693973 -0.679261 -0.643496 -0.635340 -0.624028 -0.579892 -0.568809 -0.566169 -0.552304 -0.530554 -0.486766 -0.483212 -0.471417 -0.463746 -0.445430 -0.434669 -0.424032 -0.421383 -0.419334 -0.410355 -0.406027 -0.401338 -0.393582 -0.388366 -0.386229 -0.380960 -0.376403 -0.366410 -0.363024 -0.356859 -0.347137 -0.331798 -0.325530 -0.324130 -0.317602 -0.308596 -0.293959 -0.286413 -0.269687 -0.266466 -0.262606 -0.243139 -0.230531 -0.221678 -0.219039 -0.206583 -0.202797 -0.087680 -0.061766 -0.054361 -0.049568 -0.022215 -0.015680 0.014384 0.036665 0.045873 0.075689 0.082503 0.092434 0.097873 0.106839 0.110055 0.118316 0.120486 0.122511 0.136404 0.138941 0.139561 0.144219 0.147916 0.151092 0.153996 0.157067 0.158117 0.166881 0.170624 0.174092 0.182274 0.193848 0.195893 0.205232 0.211065 0.215410 0.223561 0.235389 0.244262 0.245014 0.249147 0.253963 0.262666 0.268054 0.272577 0.282315 0.286140 0.291275 0.295325 0.299200 0.308223 0.313224 0.314232 0.326986 0.333503 0.333949 0.336690 0.339298 0.352137 0.355310 0.365798 0.370181 0.374856 0.377268 0.387351 0.389304 0.394915 0.401892 0.405873 0.409906 0.412978 0.420290 0.421759 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97454 1.01048 1.08714 0.92820 1.79494 1.79435 1.79827 0.22831 0.22811 0.22774 0.81976 0.81476 0.86544 0.83179 0.80946 0.88043 1.13233 0.85942 0.94047 0.91675 1.35582 0.96968 1.10078 0.47948 0.19074 0.35071 1.13233 0.85941 0.94065 0.91661 1.05176 1.25896 1.11486 0.25046 0.39808 0.37304 1.15980 0.83030 0.89164 0.74565 0.90244 1.15362 0.85612 -0.01660 0.28129 0.18317 1.17434 0.81373 0.74949 0.49707 0.88396 0.91259 0.81289 -0.07268 -0.11651 0.07075 1.17437 0.81385 0.75244 0.39644 0.86499 0.91784 0.80353 -0.10955 -0.12686 0.08889 1.17420 0.81411 0.71617 0.75257 0.88374 0.91695 0.89816 0.14967 0.23271 0.18694 1.17432 0.81378 0.75084 0.46273 0.88436 0.91851 0.81625 -0.15418 -0.11970 0.06275 1.17431 0.81386 0.74606 0.59480 0.89365 0.91793 0.82392 0.18331 0.15243 0.24706 1.17442 0.81400 0.75623 0.38930 0.80973 0.87045 0.89424 0.09780 -0.10236 -0.23124 1.17434 0.81391 0.74622 0.60676 0.90095 0.90875 0.81860 0.15569 0.21858 0.22566 1.17444 0.81386 0.76609 0.35860 0.91453 0.77117 0.84651 0.00444 -0.01035 0.15112 1.17440 0.81405 0.75872 0.56074 0.87509 0.91616 0.79986 0.23141 0.18909 0.23400 1.17442 0.81388 0.76361 0.36363 0.79484 0.90994 0.83303 0.03918 -0.05422 0.15819 1.17439 0.81400 0.76229 0.56374 0.87373 0.90733 0.80628 0.22192 0.20247 0.21565 1.17439 0.81405 0.75116 0.56018 0.82151 0.87747 0.91425 0.20197 0.10596 0.22046 1.17438 0.81401 0.75175 0.56447 0.81691 0.89619 0.90070 0.15794 0.20360 0.09066 1.17438 0.81408 0.75285 0.52511 0.82451 0.90717 0.88454 0.15337 0.18988 -0.01966 1.17438 0.81408 0.75351 0.52624 0.82365 0.86526 0.92713 0.15609 -0.00966 0.17683 1.17451 0.81399 0.75017 0.65558 0.79817 0.84016 0.89159 0.14489 0.03458 0.01566 1.17438 0.81430 0.74703 0.70003 0.97768 0.86003 0.78792 0.20264 0.15104 0.11492 1.17438 0.81431 0.74700 0.69795 0.85805 0.93077 0.83685 0.14199 0.18715 0.14012 0.50926 0.25315 0.51054 0.25620 0.51126 0.21542 0.50965 0.23151 0.51750 0.22911 0.51686 0.22160 0.51522 0.24457 0.51369 0.23584 0.51177 0.23281 0.51151 0.23324 0.51375 0.25333 0.50923 0.23467 0.51218 0.25732 0.51251 0.26174 0.51373 0.25264 0.50953 0.23566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.061578 -0.296179 -0.296165 0.012567 0.274385 0.424062 -0.725214 0.390348 -0.547329 0.527438 -0.569457 0.209590 -0.553519 0.203497 -0.541788 -0.441392 -0.370622 -0.206236 -0.207501 -0.119297 -0.529981 -0.528588 0.237586 0.233255 0.273328 0.258833 0.253384 0.261533 0.240210 0.250473 0.255420 0.255252 0.232914 0.256099 0.230493 0.225751 0.233624 0.254803 0.00000 -9.51699252e-01 9.30168784e-01 5.46698960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4190 2.3643 1.3896 3.6568 -131.5788 -143.3746 -131.8252 -10.8447 4.3281 0.9029 4.0141 -7.7818 3.7677 -10.8447 4.3281 0.9029 -241.8859 37.8016 16.0699 -55.5779 -35.6001 24.6267 -8.1898 -23.2404 3.1615 10.4226 -7616.1877 -3754.7741 -808.3591 -739.3635 -77.4797 -608.3151 139.3281 -56.3874 189.1645 -1760.5773 -1416.0491 -701.0405 148.5235 98.1753 -140.2442 0 -1359.4785247 9.052E-9 7.503E-5 2.9843846,-5.785547,2.8011624,-8.0627782,3.217817,0.6713203 C01 [X(C18H16Cl1N1O2)] -0.9516993 0.9301688 0.546699 @ -0.000101952 -0.000108882 0.000087120 -0.000110542 -0.000120026 0.000049599 0.000143716 -0.000027285 0.000031097 0.000094938 -0.000040610 0.000021085 0.000011388 0.000008913 0.000057929 0.000084205 0.000205670 0.000104331 -0.000193951 -0.000142579 -0.000059679 -0.000102565 -0.000069602 -0.000029995 0.000154005 -0.000135893 0.000045817 0.000124591 0.000033081 -0.000214837 0.000061038 -0.000112105 -0.000018953 -0.000137153 0.000097340 -0.000141484 -0.000024421 -0.000112729 -0.000074847 -0.000022292 0.000197620 0.000045748 -0.000100344 0.000126343 -0.000040667 -0.000058421 -0.000051497 0.000064315 -0.000079550 -0.000069558 0.000086316 -0.000000557 -0.000015809 -0.000011161 0.000018060 0.000070523 0.000038880 0.000157304 0.000146538 -0.000160485 0.000052186 0.000042791 -0.000051526 -0.000054694 -0.000022494 0.000058410 0.000017009 -0.000003681 0.000058216 0.000025675 0.000064149 0.000046452 -0.000006278 0.000047292 0.000014043 -0.000021259 0.000003263 0.000007626 0.000005720 0.000001294 0.000009349 0.000025967 -0.000041075 0.000013651 0.000000638 0.000014087 0.000022701 0.000014837 0.000017438 -0.000017745 -0.000006995 0.000020571 0.000013233 -0.000002517 -0.000029669 -0.000025886 0.000012004 -0.000001859 0.000016639 -0.000034433 0.000001843 -0.000005297 0.000009045 -0.000018128 -0.000019334 0.000010342 -0.000008928 0.000010278 0.000005161 -0.000001727 -0.000020792 0.000030094 0.000035382 -0.000010144 297.6510999999998 AuxInfo=1/0/N:22,21,16,17,18,19,7,11,9,13,15,10,6,8,20,5,14,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:38ClOON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8;s2s9;s4s6;s3s11s12;s4s8;s10;s10;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s11;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036271 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:22,21,16,17,18,19,7,11,9,13,15,10,6,8,20,5,14,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:38ClOON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8;s2s9;s4s6;s3s11s12;s4s8;s10;s10;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s11;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30127.inp" -scrdir="/scratch/" chk=000036271-Freq.chk nprocshared=8 mem=31GB #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 000036271 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000082 0.062300 0.014648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.568735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.0690188879 260 604 260 82 82 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:22,21,16,17,18,19,7,11,9,13,15,10,6,8,20,5,14,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:38ClOON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8;s2s9;s4s6;s3s11s12;s4s8;s10;s10;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s11;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.542500 0.000000 9.591056 2.913949 0.000000 8.842609 6.504138 6.151377 0.000000 7.266900 3.733868 4.275209 2.875794 0.000000 6.992827 4.945226 5.717106 2.472122 1.443972 0.000000 6.181738 5.274932 6.700052 3.841909 2.595705 1.522005 0.000000 8.353343 4.249853 3.736297 2.453763 1.448276 2.476735 3.896511 0.000000 6.843065 2.409560 3.760408 4.305390 1.430998 2.535721 3.050054 2.473379 0.000000 4.650437 5.248836 6.996156 4.820556 3.293669 2.580268 1.531895 4.619139 3.355326 0.000000 8.980152 3.749319 2.416511 3.752170 2.490303 3.790085 5.084511 1.430146 2.840424 5.652543 0.000000 7.572121 1.410263 2.493078 5.128515 2.459803 3.802275 4.445046 2.839749 1.395221 4.650392 2.454566 0.000000 7.854542 6.157183 6.443218 1.385270 2.437899 1.401441 2.532292 2.776011 3.778618 3.596654 4.205698 4.895555 0.000000 8.657147 2.489590 1.411903 4.907524 2.863367 4.305669 5.312670 2.454633 2.465669 5.682362 1.393246 1.446817 5.074709 0.000000 9.035610 5.684703 4.921141 1.345474 2.476100 2.803198 4.322749 1.435530 3.776143 5.191273 2.504707 4.274856 2.329822 3.775265 0.000000 4.109111 5.304463 7.526283 6.162995 4.290321 3.795662 2.560201 5.694597 3.917837 1.417468 6.556696 5.071770 4.926912 6.317623 6.443545 0.000000 4.110595 5.777756 7.206413 4.785219 3.693930 3.058534 2.569268 4.755790 3.940892 1.418118 5.775866 5.092598 3.751555 5.935791 5.167281 2.436468 0.000000 2.796312 5.878645 8.203031 7.230189 5.357515 4.978330 3.868232 6.687639 4.866312 2.467798 7.440970 5.839842 6.054396 7.101643 7.465784 1.413501 2.828329 0.000000 2.797796 6.310976 7.905918 6.084935 4.886074 4.434318 3.871948 5.898840 4.882752 2.465189 6.754303 5.856000 5.132104 6.758953 6.383964 2.824302 1.412315 2.459197 0.000000 1.827134 6.342389 8.363639 7.172878 5.583490 5.210528 4.354662 6.753053 5.263833 2.823306 7.508455 6.178050 6.114100 7.283752 7.416836 2.424909 2.427216 1.407059 1.408152 0.000000 7.396371 1.484991 3.097160 7.357129 4.712174 5.936319 6.287488 5.066378 3.487758 5.978931 4.390059 2.441570 7.095477 3.109171 6.464443 5.984402 6.233826 6.252580 6.492140 6.490446 0.000000 10.455136 3.112775 1.483877 7.080223 5.084978 6.489771 7.338745 4.703983 4.402039 7.743091 3.485043 3.117876 7.293635 2.439515 5.897796 8.110910 8.171906 8.850041 8.904693 9.208326 3.508016 0.000000 6.596051 6.370302 7.687653 3.956394 3.473019 2.139764 1.108212 4.610550 4.117306 2.157641 5.909089 5.506720 2.573665 6.285293 4.736219 3.119420 2.995854 4.364174 4.273868 4.804112 7.394473 8.324068 0.000000 6.624290 4.959066 6.627598 4.501480 2.867189 2.165560 1.107631 4.225685 2.970485 2.160681 5.258054 4.300047 3.278016 5.296116 4.833407 2.633706 3.450929 4.041954 4.619184 4.828663 6.126898 7.049928 1.769606 0.000000 6.154550 2.592067 4.627918 4.986967 2.204063 2.810751 2.734148 3.476685 1.093181 2.777642 3.932613 2.137482 4.193850 3.444133 4.673645 3.013202 3.609949 3.968095 4.440098 4.569418 3.655512 5.123481 3.832311 2.475745 0.000000 9.906271 4.632941 2.619799 4.098975 3.486805 4.671580 6.052771 2.197741 3.935627 6.659141 1.095344 3.444611 4.841811 2.147720 2.755768 7.618063 6.684970 8.484349 7.647455 8.477531 5.121902 3.677713 6.802968 6.266489 5.027637 0.000000 7.970319 7.100156 7.533649 2.097900 3.442797 2.169844 2.736914 3.871734 4.693655 3.778750 5.300891 5.896437 1.096862 6.157423 3.295390 5.087141 3.912819 6.197238 5.264792 6.246375 8.049632 8.358978 2.313582 3.540938 4.940357 5.908852 0.000000 9.942171 6.322340 5.047826 2.082292 3.474555 3.900597 5.419251 2.196246 4.664527 6.260701 2.745578 4.926930 3.315836 4.132806 1.097697 7.515306 6.146334 8.498704 7.302250 8.382702 6.998974 6.044810 5.799169 5.914250 5.633645 2.540954 4.173572 0.000000 4.964480 5.285353 7.665346 6.540519 4.545683 4.091979 2.762595 5.992723 4.050837 2.180885 6.809908 5.172491 5.279589 6.485063 6.800119 1.096969 3.434223 2.168190 3.921235 3.416166 6.138155 8.057916 3.282678 2.386236 3.047562 7.892107 5.437470 7.883529 0.000000 4.967129 6.098589 7.087430 3.980662 3.481225 2.775758 2.774970 4.283839 4.082755 2.179279 5.395690 5.200591 3.108520 5.797699 4.445343 3.432263 1.095828 3.924122 2.169364 3.418904 6.557881 8.158798 3.070844 3.813207 4.035045 6.195678 3.273410 5.360392 4.344438 0.000000 2.925215 6.270462 8.805191 8.243983 6.232603 5.922479 4.746055 7.588868 5.581023 3.460556 8.257754 6.447651 7.051043 7.785855 8.443244 2.186969 3.922036 1.093727 3.447625 2.176865 6.593121 9.333005 5.222640 4.731720 4.594651 9.319361 7.188239 9.480002 2.506041 5.017810 0.000000 2.925273 6.975211 8.312998 6.406399 5.507615 5.103566 4.752904 6.330387 5.608194 3.458316 7.141157 6.475345 5.613084 7.228757 6.696297 3.918136 2.185184 3.446807 1.093860 2.176768 6.991670 9.426370 5.090279 5.589307 5.304806 7.938989 5.727425 7.516327 5.015046 2.507935 4.345694 0.000000 7.723348 2.068310 3.878514 8.363166 5.638222 6.809887 7.007425 6.077626 4.320037 6.644605 5.393376 3.329788 8.032096 4.057317 7.494149 6.438707 6.996113 6.608051 7.155567 6.959167 1.100188 3.940714 8.112872 6.727974 4.303361 6.106749 8.956399 8.042488 6.479269 7.431147 6.775598 7.696995 0.000000 8.184282 2.144407 2.400921 7.396431 4.984070 6.318759 6.894314 5.019846 3.957454 6.688869 4.086454 2.714473 7.340906 2.826802 6.360543 6.862855 6.825104 7.169401 7.131200 7.288118 1.104309 2.966837 7.986158 6.808242 4.377542 4.616729 8.356318 6.731348 7.069622 6.995701 7.585736 7.523314 1.813610 0.000000 6.405185 2.129451 3.777444 7.208328 4.623813 5.711308 5.972823 5.093349 3.473767 5.430954 4.625771 2.761545 6.867120 3.539949 6.426082 5.430470 5.510176 5.524731 5.602032 5.600170 1.105824 4.457385 7.062919 5.958151 3.520906 5.408647 7.763206 7.020999 5.750522 5.876295 5.904034 6.032531 1.806662 1.811614 0.000000 11.084990 3.789381 2.130732 6.825193 5.104454 6.437733 7.359708 4.609304 4.632422 7.972953 3.464848 3.542568 7.119813 2.754838 5.661183 8.423287 8.482087 9.301203 9.353155 9.718435 4.455533 1.106180 8.265933 7.027919 5.412054 3.539510 8.163561 5.741406 8.302985 8.401079 9.822340 9.911208 4.913718 4.001439 5.364407 0.000000 11.153823 3.898162 2.067879 8.008027 6.098745 7.522012 8.387313 5.633304 5.407287 8.718931 4.319774 4.068656 8.295844 3.329670 6.772737 9.056965 9.075405 9.709776 9.725417 10.013796 3.945701 1.100248 9.385103 8.120547 6.107783 4.326914 9.373524 6.808703 9.030088 9.054641 10.158692 10.186996 4.229884 3.211390 4.918693 1.806751 0.000000 9.953270 2.425896 2.143923 7.357467 5.040611 6.393770 7.031091 4.976754 4.103488 7.357308 3.957528 2.843054 7.364361 2.717433 6.286720 7.548126 7.909954 8.254856 8.588214 8.734051 2.975548 1.104492 8.050439 6.624986 4.622863 4.400565 8.390350 6.605541 7.404461 8.041820 8.638225 9.196455 3.212538 2.747251 4.012609 1.810746 1.813032 0.000000 C18H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 AuxInfo=1/0/N:22,21,16,17,18,19,7,11,9,13,15,10,6,8,20,5,14,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:38ClOON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s8;s2s9;s4s6;s3s11s12;s4s8;s10;s10;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s11;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3469002 0.1519608 0.1173461 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= 14196 NPrTT= 72140 LenC2= 12223 LenP2D= 38753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.57D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1359.21300923265 -1359.27687199130 -0.063862758648 -1359.41540129692 -0.138529305625 -1358.94430386995 0.471097426970 -1359.42386779874 -0.479563928784 -1359.47791711961 -0.054049320877 -1359.47824095285 -0.000323833234 -1359.47827422645 -0.000033273604 -1359.47828174111 -0.000007514659 -1359.47852159709 -0.000239855976 -1359.47852170119 -0.000000104100 -1359.47852193260 -0.000000231415 -1359.47852216583 -0.000000233226 -1359.47852218770 -0.000000021872 -1359.47852218897 -0.000000001266 -1359.47852218907 -0.000000000104 -1359.47852218909 -0.000000000014 -1359.47852219 17 1.353758804339e+03 -6.751306922118e+03 2.256000576702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754569. IVT= 225494 IEndB= 225494 NGot= 4160749568 MDV= 3584884660 LenX= 3584884660 LenY= 3584816619 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540417. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.67D+02 1.24D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.96D+02 1.52D+00. 114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.66D+00 1.03D-01. 114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.30D-03 3.59D-03. 90 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.18D-07 2.95D-05. 14 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.04D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.25D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.844 6.373 257.993 -10.682 -11.791 157.557 407.400 11.231 539.219 -42.594 -48.599 328.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.900S Fri May 5 04:06:31 2017 -100.70347 -18.79364 -18.79324 -13.99984 -9.97816 -9.97643 -9.97046 -9.94998 -9.94909 -9.93947 -9.93544 -9.93304 -9.93114 -9.93097 -9.92981 -9.92559 -9.92464 -9.92224 -9.92219 -9.92118 -9.91940 -9.91883 -9.18248 -7.00819 -6.99454 -6.99421 -0.97693 -0.95654 -0.86629 -0.81319 -0.79240 -0.77171 -0.74191 -0.70745 -0.69875 -0.69397 -0.67926 -0.64349 -0.63534 -0.62403 -0.57989 -0.56881 -0.56617 -0.55230 -0.53055 -0.48676 -0.48321 -0.47141 -0.46375 -0.44543 -0.43467 -0.42403 -0.42138 -0.41934 -0.41035 -0.40602 -0.40133 -0.39358 -0.38837 -0.38623 -0.38096 -0.37640 -0.36641 -0.36302 -0.35686 -0.34714 -0.33179 -0.32553 -0.32413 -0.31760 -0.30859 -0.29396 -0.28641 -0.26969 -0.26646 -0.26260 -0.24314 -0.23053 -0.22168 -0.21904 -0.20658 -0.20279 -0.08767 -0.06176 -0.05436 -0.04957 -0.02221 -0.01568 0.01438 0.03667 0.04588 0.07569 0.08251 0.09243 0.09787 0.10684 0.11005 0.11832 0.12048 0.12251 0.13640 0.13894 0.13956 0.14422 0.14792 0.15110 0.15399 0.15706 0.15812 0.16688 0.17062 0.17410 0.18228 0.19385 0.19591 0.20523 0.21106 0.21541 0.22360 0.23542 0.24427 0.24501 0.24914 0.25398 0.26270 0.26808 0.27258 0.28231 0.28614 0.29128 0.29532 0.29922 0.30824 0.31323 0.31426 0.32699 0.33352 0.33395 0.33669 0.33929 0.35214 0.35533 0.36580 0.37019 0.37486 0.37727 0.38735 0.38933 0.39493 0.40188 0.40589 0.40992 0.41298 0.42029 0.42174 0.42925 0.43770 0.45285 0.45553 0.45949 0.47070 0.48254 0.49104 0.50615 0.51122 0.52156 0.52579 0.53914 0.55474 0.55762 0.57893 0.58839 0.60043 0.60613 0.61729 0.62414 0.62673 0.63849 0.65648 0.66232 0.67832 0.68695 0.69004 0.71070 0.71899 0.74795 0.75399 0.77222 0.78488 0.79384 0.82390 0.82700 0.84781 0.86495 0.87718 0.88649 0.89757 0.91352 0.91742 0.92362 0.93866 0.95146 0.95953 0.96487 0.98248 0.99601 1.00327 1.01916 1.03906 1.04602 1.06496 1.07043 1.08950 1.09532 1.11263 1.12255 1.13144 1.14011 1.16937 1.17312 1.18517 1.19448 1.19966 1.23509 1.24957 1.30953 1.32978 1.36139 1.40183 1.42121 1.47154 1.49964 1.71298 1.74544 5.87442 5.90530 5.91004 8.80103 22.26026 22.33962 22.47689 22.50655 22.51257 22.52492 22.56036 22.57780 22.58697 22.61797 22.62550 22.66784 22.68472 22.69244 22.72668 22.73317 22.76666 22.78756 31.52740 41.53931 41.55478 217.70194 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.061592 -0.296200 -0.296167 0.012543 0.274401 0.424187 -0.725088 0.390331 -0.547311 0.527197 -0.569537 0.209716 -0.553604 0.203496 -0.541858 -0.441387 -0.370510 -0.206272 -0.207512 -0.119240 -0.530100 -0.528549 0.237586 0.233251 0.273348 0.258811 0.253405 0.261566 0.240219 0.250471 0.255439 0.255252 0.232932 0.256137 0.230507 0.225746 0.233620 0.254767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N C C C C C C C C C C C C C C C C C C -0.061592 -0.296200 -0.296167 0.012543 0.274401 0.424187 -0.254251 0.390331 -0.273962 0.527197 -0.310727 0.209716 -0.300199 0.203496 -0.280292 -0.201168 -0.120039 0.049167 0.047740 -0.119240 0.189476 0.185583 0.00000 7.52602772e-01 -1.00524564e+00 7.01877052e-01 2.48844374e+02 6.37341308e+00 2.57993135e+02 -1.06819834e+01 -1.17910656e+01 1.57557416e+02 -6.9050 -1.7568 -0.0014 -0.0006 0.0007 3.2832 18.0083 25.0367 37.2361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8785 24.9611 37.1199 66.5371 71.5704 96.6065 110.8548 130.3067 154.1935 163.0925 165.8021 191.6651 210.8951 224.5869 249.6461 281.3847 290.8003 318.5521 333.5418 350.9959 366.6523 404.6254 408.9094 424.2322 444.4661 480.3439 487.9713 537.1992 572.8967 585.2137 612.5702 628.1994 656.0524 665.2539 697.7670 711.8546 740.7124 743.0549 775.3440 794.9756 826.9069 832.3141 851.1980 875.3238 891.3542 910.1710 914.2409 931.5137 945.3290 951.5880 960.7753 969.6664 999.6728 1036.6805 1071.7122 1098.5412 1105.5701 1113.0573 1116.6030 1119.5122 1150.4161 1158.2049 1180.4887 1184.5808 1195.9849 1204.4150 1233.1079 1263.1380 1270.1523 1287.6849 1310.1647 1325.0484 1366.7434 1376.3444 1393.1948 1397.3891 1405.2891 1426.2316 1436.6437 1453.7019 1459.6130 1462.0156 1465.2050 1477.1309 1477.6075 1486.2694 1488.7886 1551.9864 1561.2846 1586.8955 1599.9069 1627.7082 2974.9285 2975.9232 2979.7214 3023.5520 3074.0555 3079.5362 3110.5992 3120.4416 3124.1677 3126.4227 3127.6729 3136.8956 3149.8228 3168.6159 3171.5838 3172.7451 6.8399 4.3044 5.0029 3.9839 4.8514 6.3262 2.9002 3.8655 1.1878 1.3605 2.2452 4.1243 5.2190 3.9103 4.2485 5.7119 5.3901 5.6452 3.6685 4.4444 5.7876 5.0719 2.9693 4.6075 5.3159 3.1961 3.4559 4.4532 5.9104 4.6262 6.1512 6.6885 5.1159 5.6083 5.3537 4.6953 3.7090 4.4115 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