Gaussian 09 GINC-KIMIK2075 CBGUSER 000103686 EM64L-G09RevD.01 29-Jul-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 230.22089999999992 0 1 AuxInfo=1/0/N:11,16,14,7,8,9,10,17,15,5,4,6,13,12,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SO1N1C3CC3C3C3C3C3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s6s7;s6s8;s5;s2s6;s1s12;s13;s3s5;s14;s1s16;s5;s7;s8;s9;s10;s11;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24131.inp" -scrdir="/scratch/" chk=000103686.chk nprocshared=4 mem=3GB #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 000103686 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 32 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 31.9720718 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 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 14 14 16 16 17 13 17 12 15 5 7 8 11 15 18 9 10 12 9 19 10 20 21 22 23 24 25 13 14 16 26 17 27 28 1.6809 1.7123 1.24 1.1605 1.4915 1.395 1.395 1.5406 1.4855 1.0988 1.3949 1.3948 1.4544 1.3948 1.0868 1.3949 1.0867 1.0861 1.0869 1.0962 1.0961 1.0957 1.4941 1.3366 1.4248 1.0821 1.3775 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 4 4 4 11 11 15 9 9 10 4 4 9 4 4 10 6 6 7 6 6 8 5 5 5 23 23 24 2 2 6 1 1 12 13 13 16 14 14 17 1 1 16 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 17 7 8 8 11 15 18 15 18 18 10 12 12 9 19 19 10 20 20 7 21 21 8 22 22 23 24 25 24 25 25 6 13 13 12 14 14 16 26 26 17 27 27 16 28 28 89.8053 120.0049 119.9999 119.9951 112.608 112.3911 108.9243 109.6175 106.3083 106.6322 119.996 120.0367 119.9673 119.9917 121.1741 118.8311 120.0051 120.9504 119.0445 120.0118 122.1372 117.8077 120.0002 121.0894 118.9097 110.6702 112.0854 110.8328 107.2723 107.9512 107.853 120.2648 117.328 122.4072 117.1125 116.2714 126.616 109.8174 126.4572 123.7135 112.0626 124.5851 123.3516 112.0433 120.3401 127.6165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 3 3 15 15 5 5 19 19 -1 -2 179.8688 estimate D2E/DX2|estimate D2E/DX2 179.1306 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 17 17 13 13 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 15 15 15 18 18 18 10 10 12 12 9 9 12 12 9 9 10 10 4 4 19 19 4 4 20 20 2 2 6 6 1 1 12 12 13 13 26 26 14 14 27 27 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 12 14 16 28 11 15 18 11 15 18 9 19 9 19 10 20 10 20 23 24 25 23 24 25 23 24 25 7 21 7 21 8 22 8 22 2 13 2 13 6 21 6 21 6 22 6 22 1 14 1 14 16 26 16 26 17 27 17 27 1 28 1 28 179.9871 -0.017 0.0105 179.9298 -62.4746 61.9211 179.8584 117.6194 -117.9849 -0.0476 -179.9085 -0.5505 -0.0025 179.3555 179.9129 -0.1547 0.0069 179.9393 -175.0345 65.2593 -55.2978 59.0573 -60.6489 178.7941 -55.8332 -175.5394 63.9035 0.0139 -177.5415 -179.926 2.5186 -0.0094 -179.6981 179.9305 0.2418 -150.0245 29.9956 30.0357 -149.9443 -0.008 177.6518 -179.3809 -1.7211 -0.001 179.6945 -179.9346 -0.2391 30.0234 -149.972 -149.9961 30.0086 0.0183 -178.7558 -179.9863 1.2395 -0.0095 -179.7211 178.8052 -0.9064 -0.0025 -179.9146 179.7132 -0.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7236 LenP2D= 23830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.32D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00238 0.00719 0.01447 0.01733 0.01764 0.01946 0.02016 0.02095 0.02144 0.02156 0.02157 0.02162 0.02164 0.02176 0.02288 0.02521 0.02873 0.03614 0.04527 0.05133 0.05443 0.05500 0.05629 0.07603 0.08369 0.09850 0.13489 0.15343 0.15797 0.15994 0.16000 0.16002 0.16009 0.16032 0.16041 0.16089 0.17444 0.18364 0.21953 0.22248 0.22475 0.22980 0.23601 0.23958 0.24525 0.24660 0.25086 0.26752 0.28100 0.32507 0.33109 0.33447 0.33834 0.33956 0.34102 0.34125 0.34161 0.34868 0.35180 0.35192 0.35274 0.35614 0.35773 0.35865 0.36062 0.39315 0.41923 0.42393 0.42895 0.45298 0.45944 0.46549 0.47534 0.48711 0.54136 0.87006 1.23600 RFO step: Lambda=-6.65740769D-08. 1 2 0.00088277 0.00000061 0.00000041 0.00000013 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 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 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 3.42981 3.36966 2.40969 2.25456 2.90253 2.67419 2.68216 2.95509 2.79338 2.09494 2.68180 2.68456 2.84458 2.66684 2.07097 2.65690 2.07321 2.06847 2.06877 2.08515 2.08408 2.08489 2.78659 2.64452 2.71173 2.06347 2.62828 2.06419 2.05816 1.56984 2.13385 2.07294 2.07582 1.93915 1.96449 1.89140 1.91769 1.88243 1.86518 2.07410 2.15340 2.05357 2.10401 2.09090 2.08805 2.10559 2.09049 2.08704 2.10306 2.09465 2.08430 2.10337 2.06627 2.11345 1.93352 1.92848 1.91169 1.89800 1.89981 1.89159 2.09333 2.10195 2.08783 2.05607 1.93150 2.29253 1.98751 2.14174 2.15322 1.97088 2.16038 2.15192 1.96481 2.07872 2.23966 3.15062 3.12356 -3.08516 -0.01827 0.01773 -3.12579 -1.71018 0.44891 2.50785 1.39456 -2.72954 -0.67060 3.08430 -0.08077 -0.02038 3.09774 -3.09799 0.05621 0.00799 -3.12100 -3.09762 1.08093 -1.00169 1.00001 -1.10462 3.09594 -1.02705 -3.13169 1.06888 0.01705 -3.07226 3.08717 -0.00215 -0.02943 3.09735 -3.10364 0.02314 -2.57080 0.58383 0.50009 -2.62846 0.00782 3.09745 -3.11033 -0.02071 0.01707 -3.10931 -3.13710 0.01971 0.25005 -2.79838 -2.90465 0.33010 0.01489 -3.08729 3.06843 -0.03375 -0.00161 -3.13875 3.10027 -0.03687 -0.01286 3.13088 3.12431 -0.01514 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00012 0.00006 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00012 0.00004 -0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00006 0.00001 -0.00002 0.00004 0.00000 0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00001 0.00003 0.00002 0.00002 -0.00007 0.00003 0.00004 0.00002 -0.00005 0.00001 0.00002 -0.00007 0.00004 0.00006 -0.00004 -0.00002 -0.00003 -0.00003 0.00006 -0.00013 -0.00018 0.00008 -0.00008 0.00030 0.00017 0.00008 0.00011 0.00011 0.00005 0.00008 0.00008 0.00003 0.00003 0.00006 0.00006 -0.00004 -0.00008 -0.00007 -0.00011 -0.00008 -0.00006 -0.00006 -0.00009 -0.00007 -0.00006 -0.00014 -0.00012 -0.00011 -0.00009 -0.00010 0.00009 0.00008 0.00009 0.00005 -0.00009 -0.00012 -0.00006 -0.00001 0.00013 0.00018 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00003 0.00004 0.00007 -0.00020 -0.00001 -0.00026 -0.00006 -0.00015 0.00004 -0.00034 -0.00015 0.00039 0.00003 0.00019 -0.00017 -0.00044 -0.00030 -0.00009 0.00005 -0.00019 0.00007 0.00000 -0.00002 0.00009 -0.00002 0.00004 -0.00018 -0.00002 0.00007 -0.00005 0.00003 -0.00002 0.00014 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00006 0.00004 0.00004 0.00017 -0.00006 0.00007 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00012 -0.00010 0.00000 0.00015 -0.00012 -0.00004 0.00011 0.00003 -0.00012 0.00002 -0.00003 -0.00001 -0.00003 0.00009 -0.00006 0.00002 -0.00004 0.00002 0.00000 0.00010 -0.00011 -0.00002 0.00001 0.00001 0.00005 0.00018 0.00007 -0.00011 -0.00012 -0.00008 0.00004 -0.00007 0.00003 0.00008 0.00007 -0.00018 0.00000 0.00001 -0.00001 -0.00006 0.00008 -0.00001 0.00001 -0.00019 0.00019 0.00025 0.00022 0.00029 -0.00003 0.00035 -0.00002 -0.00038 -0.00022 -0.00048 0.00011 0.00027 0.00002 0.00033 0.00038 -0.00016 -0.00011 -0.00039 -0.00028 0.00009 0.00020 0.00032 0.00030 0.00025 0.00030 0.00028 0.00023 0.00037 0.00036 0.00031 0.00011 0.00029 -0.00028 -0.00010 -0.00017 -0.00008 0.00020 0.00029 0.00003 -0.00017 -0.00036 -0.00056 0.00006 -0.00012 0.00001 -0.00017 0.00007 -0.00002 -0.00004 -0.00013 0.00093 0.00132 0.00114 0.00152 -0.00028 -0.00015 -0.00064 -0.00051 0.00056 0.00043 0.00043 0.00029 -0.00058 -0.00016 -0.00044 -0.00003 -0.00007 0.00014 0.00001 -0.00002 0.00011 -0.00005 0.00004 -0.00018 0.00002 0.00004 -0.00006 0.00004 0.00002 0.00009 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00009 -0.00009 0.00001 0.00019 -0.00015 -0.00010 0.00012 0.00001 -0.00008 0.00002 0.00002 -0.00005 -0.00002 0.00007 -0.00005 0.00001 -0.00005 0.00003 0.00000 0.00009 -0.00009 -0.00002 -0.00005 0.00007 0.00004 0.00011 0.00008 -0.00008 -0.00009 -0.00006 -0.00002 -0.00004 0.00007 0.00011 0.00003 -0.00017 0.00002 -0.00006 0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00023 0.00025 0.00012 0.00005 0.00037 -0.00011 0.00065 0.00015 -0.00030 -0.00011 -0.00037 0.00016 0.00035 0.00010 0.00036 0.00041 -0.00010 -0.00005 -0.00042 -0.00035 0.00003 0.00009 0.00024 0.00024 0.00020 0.00021 0.00021 0.00017 0.00024 0.00024 0.00020 0.00001 0.00019 -0.00020 -0.00002 -0.00009 -0.00003 0.00011 0.00017 -0.00002 -0.00018 -0.00023 -0.00038 0.00008 -0.00009 0.00003 -0.00014 0.00007 0.00001 0.00000 -0.00006 0.00073 0.00131 0.00088 0.00147 -0.00044 -0.00011 -0.00098 -0.00065 0.00095 0.00046 0.00062 0.00012 -0.00102 -0.00046 -0.00053 0.00003 3.42974 3.36979 2.40970 2.25454 2.90264 2.67414 2.68220 2.95490 2.79340 2.09498 2.68174 2.68460 2.84460 2.66693 2.07095 2.65685 2.07322 2.06846 2.06877 2.08518 2.08409 2.08491 2.78665 2.64449 2.71173 2.06348 2.62825 2.06419 2.05817 1.56982 2.13395 2.07285 2.07582 1.93933 1.96434 1.89131 1.91781 1.88244 1.86510 2.07412 2.15342 2.05352 2.10398 2.09097 2.08799 2.10560 2.09044 2.08707 2.10306 2.09474 2.08421 2.10335 2.06622 2.11352 1.93356 1.92859 1.91177 1.89792 1.89971 1.89153 2.09331 2.10191 2.08790 2.05618 1.93153 2.29236 1.98753 2.14168 2.15325 1.97088 2.16042 2.15189 1.96478 2.07849 2.23991 3.15074 3.12361 -3.08479 -0.01838 0.01838 -3.12564 -1.71048 0.44880 2.50748 1.39472 -2.72919 -0.67050 3.08466 -0.08036 -0.02047 3.09769 -3.09841 0.05585 0.00802 -3.12090 -3.09738 1.08117 -1.00150 1.00022 -1.10442 3.09610 -1.02682 -3.13145 1.06907 0.01707 -3.07208 3.08697 -0.00218 -0.02951 3.09732 -3.10353 0.02331 -2.57083 0.58365 0.49986 -2.62884 0.00790 3.09736 -3.11030 -0.02084 0.01714 -3.10930 -3.13711 0.01964 0.25078 -2.79707 -2.90376 0.33157 0.01445 -3.08740 3.06744 -0.03440 -0.00066 -3.13829 3.10089 -0.03675 -0.01388 3.13041 3.12378 -0.01511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.003837 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505839e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 14 14 16 16 17 13 17 12 15 5 7 8 11 15 18 9 10 12 9 19 10 20 21 22 23 24 25 13 14 16 26 17 27 28 1.815 1.7831 1.2752 1.1931 1.536 1.4151 1.4193 1.5638 1.4782 1.1086 1.4192 1.4206 1.5053 1.4112 1.0959 1.406 1.0971 1.0946 1.0947 1.1034 1.1028 1.1033 1.4746 1.3994 1.435 1.0919 1.3908 1.0923 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 7 4 4 4 11 11 15 9 9 10 4 4 9 4 4 10 6 6 7 6 6 8 5 5 5 23 23 24 2 2 6 1 1 12 13 13 16 14 14 17 1 1 16 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 17 7 8 8 11 15 18 15 18 18 10 12 12 9 19 19 10 20 20 7 21 21 8 22 22 23 24 25 24 25 25 6 13 13 12 14 14 16 26 26 17 27 27 16 28 28 89.9452 122.2607 118.7708 118.9356 111.1049 112.557 108.3694 109.8758 107.8553 106.867 118.8374 123.3807 117.661 120.5506 119.7995 119.6363 120.6414 119.7762 119.5785 120.4964 120.0147 119.4218 120.5142 118.3884 121.0918 110.7827 110.4939 109.5319 108.7473 108.8509 108.3802 119.9391 120.433 119.6237 117.8043 110.6669 131.3524 113.8762 122.7126 123.3702 112.9233 123.7804 123.2958 112.575 119.102 128.3229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 3 15 5 19 -1 180.517 -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 17 17 13 13 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 15 15 15 18 18 18 10 10 12 12 9 9 12 12 9 9 10 10 4 4 19 19 4 4 20 20 2 2 6 6 1 1 12 12 13 13 26 26 14 14 27 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 13 13 17 17 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 12 14 16 28 11 15 18 11 15 18 9 19 9 19 10 20 10 20 23 24 25 23 24 25 23 24 25 7 21 7 21 8 22 8 22 2 13 2 13 6 21 6 21 6 22 6 22 1 14 1 14 16 26 16 26 17 27 17 27 1 28 1 -176.7667 -1.0466 1.0158 -179.0946 -97.986 25.7205 143.6892 79.9023 -156.3912 -38.4226 176.7175 -4.6276 -1.1674 177.4875 -177.5017 3.2205 0.4578 -178.82 -177.4806 61.9328 -57.3927 57.2963 -63.2903 177.3842 -58.8458 -179.4324 61.2421 0.9772 -176.0277 176.8817 -0.1232 -1.6861 177.4652 -177.8253 1.326 -147.2963 33.4511 28.6532 -150.5994 0.4482 177.4707 -178.2089 -1.1864 0.978 -178.1501 -179.7428 1.1291 14.3271 -160.3355 -166.424 18.9134 0.8531 -176.8887 175.808 -1.9338 -0.0923 -179.8373 177.6326 -2.1124 -0.7368 179.3861 179.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:11,16,14,7,8,9,10,17,15,5,4,6,13,12,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SO1N1C3CC3C3C3C3C3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s6s7;s6s8;s5;s2s6;s1s12;s13;s3s5;s14;s1s16;s5;s7;s8;s9;s10;s11;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933221 0.000000 9.303614 7.833949 0.000000 6.703238 4.985616 3.501173 0.000000 8.166904 6.450105 2.645905 1.491529 0.000000 4.020931 2.338937 5.832779 2.789854 4.281382 0.000000 5.856903 4.717390 3.859699 1.395007 2.500341 2.416128 0.000000 6.417051 4.214856 4.527784 1.394952 2.500231 2.415923 2.416116 0.000000 4.463367 3.544118 5.077146 2.415955 3.781971 1.394924 1.394813 2.789613 0.000000 5.176538 2.841283 5.601975 2.416117 3.782043 1.394797 2.789894 1.394868 2.415921 0.000000 8.765754 7.354925 3.473297 2.522857 1.540600 5.077861 3.103247 3.579175 4.397632 4.745544 0.000000 2.710556 1.239960 7.179709 4.244263 5.735791 1.454409 3.747169 3.746465 2.468230 2.467258 6.486811 0.000000 1.680910 2.339023 8.048588 5.200299 6.657328 2.583995 4.394980 4.958418 3.022177 3.795189 7.170832 1.494142 0.000000 2.569174 3.548730 8.180085 5.308187 6.662652 3.131613 4.375772 5.293405 3.156507 4.340010 6.887626 2.530031 1.336554 0.000000 8.721249 7.134336 1.160509 2.473706 1.485461 5.037216 3.061667 3.534431 4.358859 4.703104 2.473202 6.448944 7.351015 7.435708 0.000000 2.569027 4.556148 9.347850 6.658421 7.976779 4.495093 5.622096 6.707834 4.421003 5.738572 8.118483 3.714601 2.260000 1.424787 8.673075 0.000000 1.712313 4.392490 9.971226 7.377973 8.770489 4.932322 6.363477 7.302019 5.044028 6.186017 9.098889 3.847885 2.395393 2.324186 9.369751 1.377474 0.000000 8.751804 6.738743 3.144381 2.120146 1.098785 4.752712 3.395664 2.550942 4.536029 3.943840 2.128724 6.179959 7.242613 7.336615 2.085253 8.703039 9.463273 0.000000 6.419299 5.644822 3.573469 2.167173 2.727559 3.392908 1.086766 3.408724 2.142084 3.876460 2.994735 4.608806 5.028824 4.831974 2.952308 5.925999 6.732705 3.784740 0.000000 7.316743 4.886683 4.775477 2.164752 2.723475 3.394206 3.407264 1.086731 3.876235 2.144409 3.820738 4.610101 5.892449 6.260363 3.780454 7.683145 8.262370 2.307057 4.318271 0.000000 4.020796 3.871049 5.616072 3.384639 4.629701 2.176500 2.130362 3.874613 1.086071 3.413729 5.089972 2.722327 2.755916 2.727512 5.036656 3.769015 4.378564 5.482930 2.425728 4.961292 0.000000 5.319782 2.621636 6.474717 3.393593 4.642183 2.166196 3.876629 2.143081 3.408120 1.086885 5.624081 2.702650 4.104876 4.802738 5.585565 6.152388 6.469096 4.603957 4.963268 2.447900 4.327387 0.000000 9.852288 8.379289 3.535400 3.466437 2.183418 6.126102 4.127353 4.444688 5.458052 5.701874 1.096185 7.549797 8.263661 7.978118 2.724108 9.195000 10.186251 2.439109 3.925635 4.495497 6.135903 6.525923 0.000000 8.515226 7.459003 3.573116 2.852721 2.201047 5.123816 2.914321 4.103804 4.189331 5.089072 1.096070 6.470630 6.959288 6.550310 2.757859 7.672191 8.693968 3.064733 2.457927 4.572456 4.672661 6.066088 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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0.51254 0.24787 0.51320 0.25346 0.51195 0.25018 0.51456 0.19647 0.51598 0.22801 0.51065 0.21215 0.6513 -3.1616 -4.1796 5.2810 -108.9730 -105.0701 -110.4399 -14.9405 19.4989 -0.5080 -0.8120 3.0909 -2.2789 -14.9405 19.4989 -0.5080 53.9981 -14.5530 -23.2447 -43.1271 -25.2430 -80.1045 -0.5253 6.5735 -17.7682 -6.4101 -6854.4666 -934.6019 -551.8299 -314.3518 450.5225 -103.8532 -23.5202 -43.2935 2.1184 -1265.8617 -1377.7320 -235.3624 39.1404 -48.0798 -26.5376 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 0 230.22089999999992 AuxInfo=1/0/N:11,16,14,7,8,9,10,17,15,5,4,6,13,12,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SO1N1C3CC3C3C3C3C3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s6s7;s6s8;s5;s2s6;s1s12;s13;s3s5;s14;s1s16;s5;s7;s8;s9;s10;s11;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028121 0.000000 9.737285 8.260324 0.000000 7.010175 5.071077 3.562427 0.000000 8.534095 6.568583 2.671124 1.535952 0.000000 4.215407 2.409944 6.012511 2.850751 4.385177 0.000000 6.214935 4.818291 3.642072 1.415119 2.584972 2.457292 0.000000 6.613458 4.247592 4.883735 1.419338 2.544052 2.454217 2.441442 0.000000 4.804948 3.656514 4.987587 2.454453 3.877101 1.419150 1.411231 2.819398 0.000000 5.317345 2.865428 5.950658 2.454667 3.846646 1.420607 2.820745 1.405971 2.444771 0.000000 9.156046 7.316862 3.514504 2.556212 1.563764 5.118202 3.491830 3.283313 4.680988 4.528881 0.000000 2.822304 1.275152 7.434348 4.353955 5.888020 1.505286 3.859219 3.807853 2.574989 2.503894 6.576761 0.000000 1.814980 2.388589 8.074665 5.286041 6.793395 2.575797 4.490163 4.990125 3.098842 3.796061 7.360224 1.474601 0.000000 2.654311 3.709462 7.924934 5.438821 6.838315 3.177264 4.470120 5.415013 3.211206 4.444333 7.214840 2.619082 1.399418 0.000000 9.115529 7.425779 1.193064 2.507206 1.478192 5.172515 2.919279 3.779721 4.318943 4.937318 2.490417 6.648606 7.404514 7.334860 0.000000 2.649179 4.720180 9.129376 6.842831 8.212356 4.580857 5.804028 6.849528 4.567677 5.850007 8.542841 3.817505 2.375539 1.434984 8.625157 0.000000 1.783146 4.553668 10.078032 7.645165 9.096737 5.086519 6.663294 7.484745 5.315029 6.323897 9.550268 3.972501 2.543141 2.355485 9.554061 1.390825 0.000000 9.055331 6.804803 3.177235 2.159016 1.108596 4.851409 3.397225 2.683419 4.570835 4.061867 2.176561 6.310791 7.379577 7.593945 2.089255 9.000665 9.786599 0.000000 6.847841 5.766982 2.985822 2.178304 2.802716 3.446429 1.095909 3.436771 2.173047 3.916170 3.661173 4.743711 5.166327 4.943676 2.578317 6.153459 7.102007 3.728345 0.000000 7.485045 4.909599 5.270888 2.182829 2.732749 3.444740 3.437305 1.097096 3.916450 2.168678 3.287542 4.672111 5.927215 6.405097 4.112823 7.833334 8.432628 2.487116 4.346223 0.000000 4.411967 3.980587 5.419060 3.440228 4.752623 2.183158 2.169637 3.913059 1.094586 3.439873 5.532678 2.811942 2.840481 2.724829 4.950006 3.911702 4.687933 5.511438 2.490926 5.009936 0.000000 5.324107 2.555943 6.951385 3.452521 4.726151 2.166894 3.914977 2.182871 3.429138 1.094747 5.315195 2.665866 4.044312 4.888704 5.905854 6.216238 6.512637 4.774994 5.010037 2.512977 4.334944 0.000000 10.249749 8.370536 3.559462 3.516094 2.210741 6.188398 4.448888 4.243416 5.711043 5.552548 1.103416 7.658435 8.453995 8.289937 2.736430 9.601837 10.631048 2.513817 4.467762 4.085581 6.530587 6.298271 0.000000 8.883257 7.379752 3.623437 2.827048 2.206628 5.082959 3.345643 3.715923 4.472441 4.760031 1.102846 6.491762 7.068553 6.722970 2.779059 7.971081 9.078391 3.098999 3.350437 3.971337 5.181955 5.624623 1.793323 0.000000 8.989149 6.995230 4.539888 2.776198 2.194584 4.987457 3.877419 3.006097 4.849608 4.188401 1.103278 6.366034 7.226598 7.169324 3.439718 8.516187 9.466126 2.510635 4.304845 2.785499 5.794324 4.802076 1.794836 1.789084 0.000000 3.709605 4.186974 7.142001 4.772001 6.069281 2.997583 3.795162 4.917321 2.747734 4.174881 6.319074 2.969947 2.191425 1.091943 6.547103 2.230533 3.383706 6.908248 4.199783 5.914002 2.368962 4.785589 7.374451 5.744657 6.323439 0.000000 3.702217 5.765708 9.414658 7.381804 8.653018 5.387998 6.289695 7.523432 5.187935 6.641787 8.860234 4.799199 3.404566 2.235040 8.980916 1.092323 2.189877 9.521972 6.498685 8.513619 4.473542 7.080191 9.881228 8.173946 8.887688 2.643162 0.000000 2.500988 5.464635 11.084011 8.727221 10.174256 6.162042 7.720717 8.568110 6.377738 7.390246 10.621251 5.000074 3.604861 3.409775 10.598145 2.235895 1.089132 10.869355 8.116258 9.509344 5.701108 7.535023 11.698372 10.123996 10.540387 4.395084 2.666507 0.000000 1.0653030 0.1776864 0.1636532 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7185 LenP2D= 23516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1066.73124045909 -1066.72729786137 0.003942597725 -1066.97156505276 -0.244267191391 -1067.01875897669 -0.047193923935 -1067.08601355750 -0.067254580810 -1067.09319799577 -0.007184438265 -1067.09357760361 -0.000379607843 -1067.09367391080 -0.000096307190 -1067.09369346905 -0.000019558247 -1067.09369515254 -0.000001683497 -1067.09359069154 0.000104461003 -1067.09359082680 -0.000000135258 -1067.09359074154 0.000000085258 -1067.09359094512 -0.000000203580 -1067.09359095499 -0.000000009868 -1067.09359095599 -0.000000001002 -1067.09359095607 -0.000000000075 -1067.09359095604 0.000000000031 -1067.09359095606 -0.000000000025 -1067.09359096 19 1.064055196540e+03 -4.823315741384e+03 1.531750519462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56237667e-01 -1.24385102e+00 -1.64437276e+00 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 16 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 0.040626144 0.036933351 0.038300510 0.011562213 0.050323484 0.007742844 -0.032968561 -0.012417087 0.063881470 -0.003756397 -0.000748561 0.002538486 -0.022233178 -0.003321029 0.000427534 0.003444840 -0.011184377 -0.004138412 0.004898770 -0.007609203 0.004982356 0.002725889 0.008420256 -0.003204107 -0.007633943 -0.015357568 0.005299308 -0.005996546 0.013054496 -0.006528267 -0.003450253 -0.007475331 -0.003569456 0.021813314 -0.021511402 -0.003607903 -0.079171178 0.050633105 0.000561206 0.006965655 -0.048300227 -0.022654645 0.034321850 0.012843412 -0.064568932 0.003707345 -0.015434664 -0.009346567 0.023232742 -0.027019592 -0.002294414 -0.002655845 0.005749612 -0.000179419 -0.004304414 -0.004400396 0.002352957 -0.005451339 0.003131770 -0.002096082 0.006929759 -0.001149531 0.001101332 0.006137462 0.003521971 0.000425702 -0.005257698 -0.000522374 -0.000461792 0.002805607 -0.003269056 0.002536100 0.002996940 0.002538773 -0.003902471 -0.005379238 0.000315385 -0.002233604 0.001857764 -0.005759148 -0.003033659 0.004232296 -0.001986070 0.001669927 0.079171178 0.020200992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.12333631021 -1067.12336127291 -0.000024962691 -1067.12336049436 0.000000778544 -1067.12336154669 -0.000001052333 -1067.12336164714 -0.000000100443 -1067.12336165649 -0.000000009354 -1067.12336165722 -0.000000000727 -1067.12336165732 -0.000000000099 -1067.12336165731 0.000000000007 -1067.12336165732 -0.000000000008 -1067.12336166 10 1.062645836867e+03 -4.768737408814e+03 1.505345400351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.134759 -18.758081 -14.023567 -10.002114 -9.971719 -9.957187 -9.954093 -9.951211 -9.947666 -9.936970 -9.935876 -9.931997 -9.930848 -9.929087 -9.927509 -9.926775 -9.919503 -7.735869 -5.757587 -5.752750 -5.747886 -0.952616 -0.847806 -0.824525 -0.808064 -0.760753 -0.708804 -0.698157 -0.692061 -0.681046 -0.622742 -0.595699 -0.572837 -0.553280 -0.524309 -0.504510 -0.489666 -0.474561 -0.460843 -0.419400 -0.418270 -0.413627 -0.400125 -0.395253 -0.388408 -0.378072 -0.373497 -0.367102 -0.361828 -0.352492 -0.345885 -0.334692 -0.326056 -0.321826 -0.319080 -0.307408 -0.298703 -0.297922 -0.249897 -0.246548 -0.244041 -0.232326 -0.211932 -0.116245 -0.067683 -0.059822 -0.024395 -0.021230 -0.017957 -0.008030 0.022628 0.040222 0.062436 0.079377 0.081300 0.099120 0.102579 0.106432 0.117042 0.124412 0.127457 0.142174 0.146346 0.152049 0.162969 0.163551 0.166390 0.181447 0.196530 0.201622 0.211981 0.224566 0.227950 0.234601 0.243710 0.250348 0.268748 0.273608 0.277207 0.279440 0.285683 0.295952 0.309562 0.313295 0.320661 0.326976 0.333921 0.339559 0.344496 0.350455 0.358497 0.362222 0.373717 0.376703 0.385297 0.389907 0.394397 0.399016 0.409655 0.419501 0.422625 0.426684 0.438884 0.446663 0.449435 0.466241 0.467067 0.472209 0.484563 0.492237 0.521097 0.525761 0.540312 0.564420 0.574808 0.584516 0.591938 0.605606 0.610623 0.625845 0.631849 0.645077 0.659193 0.667375 0.701594 0.724988 0.743757 0.775470 0.783532 0.813279 0.819912 0.857526 0.866077 0.879150 0.898884 0.918079 0.923829 0.954752 0.974583 0.986157 0.996558 1.015665 1.029552 1.040812 1.065381 1.075410 1.091333 1.096961 1.119179 1.127069 1.186516 1.215497 1.234843 1.321001 1.340073 1.366633 1.387058 1.469534 1.666371 5.075443 5.104222 5.217698 7.416285 22.271044 22.410438 22.464307 22.496515 22.539047 22.556495 22.566340 22.588358 22.621820 22.654266 22.661463 22.705832 22.718444 22.769065 31.482267 41.542071 191.675948 121.095944 29.117263 22.047795 15.955295 15.957699 15.948411 15.953362 15.955336 15.955339 15.954625 15.953612 15.956025 15.954086 15.954252 15.954070 15.954144 15.956969 18.392646 17.454986 17.461092 17.470259 2.587373 2.166982 1.714726 1.531021 1.531459 1.649550 1.624109 2.033295 1.666147 1.474636 1.678588 1.453682 1.611538 1.464379 1.348644 1.271229 1.307620 1.267181 1.369419 1.493691 1.232687 1.318910 1.202318 1.428952 1.291959 1.351554 1.716554 1.363895 1.400164 1.183976 1.557094 1.391185 1.842373 1.608587 1.890815 1.490383 1.471670 1.160795 1.581482 1.417079 1.418973 2.353034 1.815075 1.551503 1.415474 1.767908 1.718360 1.734793 2.041600 1.700778 2.295216 1.349879 1.284388 1.567329 1.144730 1.208302 1.301979 1.285620 1.254118 1.365844 1.362151 1.232635 1.156877 1.363647 1.313487 1.510742 0.999869 1.658708 1.134142 1.445014 1.633040 1.265203 1.448506 1.479339 1.406730 1.560825 1.555164 1.413043 1.453151 1.616472 1.604561 1.593391 1.550498 1.697264 2.010645 1.652083 1.632005 1.567428 1.500457 1.704674 1.768085 1.678824 1.881925 1.893331 1.686986 1.730997 1.700539 1.951369 1.889913 2.407309 2.028735 2.080201 1.881841 1.876469 2.052664 1.698673 2.144878 2.062438 2.049362 1.983479 2.297763 2.026235 2.533280 2.554492 2.115438 2.254049 2.686991 3.282824 2.341094 1.944240 2.352858 2.266818 2.158303 2.236003 1.997593 2.603948 2.372756 2.556662 3.516476 2.819147 2.830553 2.762751 2.806734 2.738134 2.924136 2.985554 3.097560 3.044473 3.195582 2.955970 3.071005 3.014101 3.118631 3.036461 2.658403 2.658552 2.739554 2.804954 2.617420 2.558994 2.738094 2.798786 2.883824 3.766847 2.845052 2.839426 2.956752 5.150952 13.837132 13.888504 13.871922 29.789162 57.411766 57.403361 57.414028 57.413544 57.408378 57.408108 57.405388 57.393276 57.400279 57.388469 57.384873 57.386733 57.398806 57.383082 80.060510 105.844033 495.274553 1.062645836867D+03 PT3231.500S 2017-07-29T12:04:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S 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 0.435490 -0.207859 0.022384 0.554825 -0.289280 0.360958 -0.396444 -0.462623 -0.391210 -0.373584 -0.694220 0.152572 -0.326354 -0.301908 -0.194902 -0.169205 -0.561462 0.257090 0.252490 0.246890 0.275139 0.278224 0.239582 0.233341 0.237875 0.288977 0.256009 0.277206 0.00000 -9.95719 -9.95409 -9.95121 -9.94767 -9.93697 -9.93588 -9.93200 -9.93085 -9.92909 -9.92751 -9.92678 -9.91950 -7.73587 -5.75759 -5.75275 -5.74789 -0.95262 -0.84781 -0.82453 -0.80806 -0.76075 -0.70880 -0.69816 -0.69206 -0.68105 -0.62274 -0.59570 -0.57284 -0.55328 -0.52431 -0.50451 -0.48967 -0.47456 -0.46084 -0.41940 -0.41827 -0.41363 -0.40013 -0.39525 -0.38841 -0.37807 -0.37350 -0.36710 -0.36183 -0.35249 -0.34589 -0.33469 -0.32606 -0.32183 -0.31908 -0.30741 -0.29870 -0.29792 -0.24990 -0.24655 -0.24404 -0.23233 -0.21193 -0.11624 -0.06768 -0.05982 -0.02439 -0.02123 -0.01796 -0.00803 0.02263 0.04022 0.06244 0.07938 0.08130 0.09912 0.10258 0.10643 0.11704 0.12441 0.12746 0.14217 0.14635 0.15205 0.16297 0.16355 0.16639 0.18145 0.19653 0.20162 0.21198 0.22457 0.22795 0.23460 0.24371 0.25035 0.26875 0.27361 0.27721 0.27944 0.28568 0.29595 0.30956 0.31329 0.32066 0.32698 0.33392 0.33956 0.34450 0.35045 0.35850 0.36222 0.37372 0.37670 0.38530 0.38991 0.39440 0.39902 0.40966 0.41950 0.42263 0.42668 0.43888 0.44666 0.44944 0.46624 0.46707 0.47221 0.48456 0.49224 0.52110 0.52576 0.54031 0.56442 0.57481 0.58452 0.59194 0.60561 0.61062 0.62585 0.63185 0.64508 0.65919 0.66737 0.70159 0.72499 0.74376 0.77547 0.78353 0.81328 0.81991 0.85753 0.86608 0.87915 0.89888 0.91808 0.92383 0.95475 0.97458 0.98616 0.99656 1.01567 1.02955 1.04081 1.06538 1.07541 1.09133 1.09696 1.11918 1.12707 1.18652 1.21550 1.23484 1.32100 1.34007 1.36663 1.38706 1.46953 1.66637 5.07544 5.10422 5.21770 7.41628 22.27104 22.41044 22.46431 22.49651 22.53905 22.55649 22.56634 22.58836 22.62182 22.65427 22.66146 22.70583 22.71844 22.76906 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74109 1.22727 0.97872 1.00647 1.10327 0.85449 1.79231 1.79705 1.80516 0.21128 0.21007 0.20958 0.62706 0.69451 0.78753 0.36295 0.45990 0.79559 1.13256 0.85913 0.97658 0.87618 1.32542 1.06325 0.96805 0.43668 0.22978 0.35683 1.16044 0.82961 0.95376 0.75186 0.84770 0.90002 0.95991 0.21504 0.20490 0.18499 1.17443 0.81394 0.75719 0.41432 0.87565 0.87631 0.81747 -0.14966 -0.10827 0.05086 1.17428 0.81406 0.72526 0.64542 0.89197 0.91110 0.84809 0.07504 0.12610 0.03487 1.17437 0.81389 0.75537 0.45231 0.89621 0.88133 0.82548 -0.09222 -0.09872 0.07445 1.17437 0.81398 0.74910 0.57997 0.91601 0.88097 0.82162 0.04705 0.21154 0.19913 1.17437 0.81402 0.74893 0.57042 0.92802 0.87467 0.81683 0.13375 0.13571 0.21763 1.17439 0.81394 0.75253 0.57493 0.93048 0.86267 0.81578 0.10499 0.14594 0.19976 1.17440 0.81397 0.75408 0.57398 0.91703 0.88693 0.80109 0.05877 0.18310 0.20411 1.17427 0.81433 0.72752 0.70466 0.93627 0.91720 0.84514 0.22165 0.19827 0.13219 1.17456 0.81374 0.78606 0.35297 0.92380 0.86523 0.70062 -0.03903 0.05706 0.18214 1.17443 0.81386 0.73891 0.71566 0.81985 0.92019 0.84041 -0.00762 -0.01266 0.28998 1.17440 0.81401 0.75551 0.55413 0.93318 0.89499 0.77746 0.12536 0.03513 0.21254 1.17466 0.81367 0.78599 0.35509 0.79995 0.82728 0.87356 0.21511 0.18992 0.16224 1.17441 0.81421 0.75783 0.46323 0.88189 0.93552 0.79560 -0.02699 0.12308 0.22080 1.17446 0.81415 0.76066 0.64855 0.95995 0.82656 0.80092 0.19858 0.04941 0.28367 0.50647 0.23688 0.51267 0.22933 0.51526 0.24654 0.51487 0.21536 0.51053 0.21574 0.50949 0.25371 0.50849 0.25500 0.50990 0.25545 0.51096 0.20611 0.51040 0.23723 0.50667 0.22178 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 S 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 0.335685 -0.224472 -0.008226 0.477766 -0.246184 0.317534 -0.393743 -0.414333 -0.375411 -0.367452 -0.671493 0.182834 -0.293012 -0.276712 -0.197463 -0.139572 -0.516901 0.256657 0.258000 0.238194 0.269768 0.273727 0.236796 0.236507 0.234652 0.282929 0.252368 0.271557 0.00000 2.39713614e-01 -8.70128906e-01 -1.27293920e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6093 -2.2116 -3.2355 3.9662 -101.7350 -110.1221 -110.5589 -23.7828 17.7658 2.4509 5.7370 -2.6501 -3.0869 -23.7828 17.7658 2.4509 37.6713 -2.9294 1.0885 -22.6607 11.5115 -62.1449 -21.9237 20.4315 -12.0524 -17.8067 -6890.6172 -1031.9393 -517.3321 -654.0502 371.1985 -303.2056 93.3190 -34.2356 92.5674 -1444.4381 -1435.9638 -259.5973 144.3950 16.4476 -84.3683 0 -1067.1233617 4.722E-9 2.544E-5 4.2653288,-1.9702893,-2.2950396,-17.6819626,13.2084289,1.8221936 C01 [X(C14H11N1O1S1)] 0.2397136 -0.8701289 -1.2729392 @ 0.000008942 0.000032247 -0.000006994 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0.000010274 230.22089999999992 AuxInfo=1/0/N:11,16,14,7,8,9,10,17,15,5,4,6,13,12,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SO1N1C3CC3C3C3C3C3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s6s7;s6s8;s5;s2s6;s1s12;s13;s3s5;s14;s1s16;s5;s7;s8;s9;s10;s11;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000103686 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:11,16,14,7,8,9,10,17,15,5,4,6,13,12,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SO1N1C3CC3C3C3C3C3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s6s7;s6s8;s5;s2s6;s1s12;s13;s3s5;s14;s1s16;s5;s7;s8;s9;s10;s11;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19986.inp" -scrdir="/scratch/" chk=000103686-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 000103686 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 32 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 31.9720718 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 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 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| 0.000143 0.000042 0.034127 0.011512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.925366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.6228389488 200 464 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 230.22089999999992 AuxInfo=1/0/N:11,16,14,7,8,9,10,17,15,5,4,6,13,12,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SO1N1C3CC3C3C3C3C3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s6s7;s6s8;s5;s2s6;s1s12;s13;s3s5;s14;s1s16;s5;s7;s8;s9;s10;s11;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028121 0.000000 9.737285 8.260323 0.000000 7.010175 5.071077 3.562427 0.000000 8.534094 6.568582 2.671124 1.535952 0.000000 4.215407 2.409943 6.012511 2.850751 4.385177 0.000000 6.214935 4.818290 3.642071 1.415119 2.584971 2.457293 0.000000 6.613457 4.247592 4.883735 1.419338 2.544052 2.454217 2.441442 0.000000 4.804948 3.656513 4.987587 2.454454 3.877101 1.419151 1.411230 2.819398 0.000000 5.317345 2.865428 5.950657 2.454667 3.846645 1.420607 2.820745 1.405971 2.444771 0.000000 9.156046 7.316861 3.514504 2.556212 1.563764 5.118202 3.491830 3.283313 4.680988 4.528880 0.000000 2.822304 1.275152 7.434347 4.353955 5.888019 1.505285 3.859219 3.807853 2.574989 2.503894 6.576761 0.000000 1.814980 2.388589 8.074665 5.286041 6.793394 2.575796 4.490163 4.990125 3.098842 3.796060 7.360224 1.474601 0.000000 2.654311 3.709461 7.924934 5.438821 6.838315 3.177264 4.470120 5.415013 3.211206 4.444333 7.214840 2.619082 1.399417 0.000000 9.115529 7.425778 1.193064 2.507206 1.478192 5.172516 2.919279 3.779721 4.318943 4.937318 2.490417 6.648605 7.404513 7.334861 0.000000 2.649179 4.720180 9.129376 6.842831 8.212356 4.580857 5.804027 6.849528 4.567677 5.850007 8.542841 3.817506 2.375540 1.434984 8.625157 0.000000 1.783146 4.553668 10.078032 7.645165 9.096736 5.086519 6.663294 7.484745 5.315029 6.323897 9.550269 3.972501 2.543142 2.355485 9.554061 1.390826 0.000000 9.055331 6.804803 3.177234 2.159016 1.108595 4.851410 3.397226 2.683419 4.570835 4.061868 2.176562 6.310791 7.379577 7.593945 2.089255 9.000665 9.786599 0.000000 6.847841 5.766981 2.985821 2.178304 2.802715 3.446429 1.095908 3.436770 2.173046 3.916169 3.661173 4.743711 5.166327 4.943677 2.578317 6.153459 7.102008 3.728344 0.000000 7.485045 4.909598 5.270887 2.182829 2.732748 3.444740 3.437305 1.097096 3.916450 2.168678 3.287542 4.672110 5.927215 6.405097 4.112823 7.833334 8.432628 2.487116 4.346223 0.000000 4.411967 3.980587 5.419060 3.440228 4.752623 2.183158 2.169637 3.913059 1.094586 3.439872 5.532678 2.811942 2.840481 2.724830 4.950006 3.911702 4.687934 5.511438 2.490926 5.009936 0.000000 5.324107 2.555943 6.951385 3.452521 4.726150 2.166894 3.914977 2.182870 3.429138 1.094747 5.315195 2.665866 4.044313 4.888704 5.905854 6.216238 6.512637 4.774995 5.010036 2.512977 4.334944 0.000000 10.249749 8.370536 3.559461 3.516094 2.210741 6.188399 4.448888 4.243416 5.711043 5.552548 1.103417 7.658434 8.453995 8.289938 2.736429 9.601837 10.631049 2.513817 4.467761 4.085581 6.530587 6.298271 0.000000 8.883257 7.379752 3.623436 2.827048 2.206629 5.082960 3.345643 3.715924 4.472441 4.760031 1.102846 6.491762 7.068553 6.722970 2.779059 7.971081 9.078392 3.098998 3.350437 3.971337 5.181955 5.624623 1.793323 0.000000 8.989149 6.995229 4.539887 2.776198 2.194584 4.987456 3.877419 3.006097 4.849607 4.188400 1.103277 6.366033 7.226597 7.169324 3.439717 8.516187 9.466126 2.510635 4.304844 2.785499 5.794324 4.802075 1.794836 1.789084 0.000000 3.709605 4.186974 7.142001 4.772002 6.069281 2.997583 3.795163 4.917322 2.747734 4.174882 6.319075 2.969947 2.191425 1.091943 6.547104 2.230532 3.383706 6.908249 4.199784 5.914003 2.368963 4.785590 7.374451 5.744658 6.323439 0.000000 3.702217 5.765708 9.414659 7.381804 8.653019 5.387998 6.289695 7.523432 5.187935 6.641788 8.860235 4.799199 3.404567 2.235041 8.980917 1.092322 2.189877 9.521972 6.498686 8.513620 4.473543 7.080191 9.881229 8.173947 8.887688 2.643162 0.000000 2.500988 5.464635 11.084010 8.727221 10.174255 6.162041 7.720717 8.568109 6.377737 7.390245 10.621251 5.000074 3.604861 3.409774 10.598145 2.235895 1.089132 10.869355 8.116258 9.509344 5.701108 7.535024 11.698372 10.123996 10.540387 4.395083 2.666506 0.000000 C14H11NOS 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 0 230.22089999999992 AuxInfo=1/0/N:11,16,14,7,8,9,10,17,15,5,4,6,13,12,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SO1N1C3CC3C3C3C3C3CC3C3C3C2C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s6s7;s6s8;s5;s2s6;s1s12;s13;s3s5;s14;s1s16;s5;s7;s8;s9;s10;s11;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0653031 0.1776864 0.1636532 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= 8256 NPrTT= 42005 LenC2= 7185 LenP2D= 23516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1066.78346990350 -1066.69182407476 0.091645828742 -1066.94910515025 -0.257281075493 -1066.99128351489 -0.042178364636 -1067.11181284234 -0.120529327455 -1067.12176921648 -0.009956374140 -1067.12291829383 -0.001149077350 -1067.12313621497 -0.000217921133 -1067.12319243616 -0.000056221188 -1067.12319562357 -0.000003187419 -1067.12335633441 -0.000160710837 -1067.12335602825 0.000000306161 -1067.12335647346 -0.000000445214 -1067.12335663403 -0.000000160561 -1067.12335665799 -0.000000023966 -1067.12335666147 -0.000000003483 -1067.12335666176 -0.000000000290 -1067.12335666179 -0.000000000029 -1067.12335666177 0.000000000020 -1067.12335666 19 1.062645896322e+03 -4.768737583586e+03 1.505345491653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 5.40D+02 1.16D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 2.06D+02 2.29D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.00D+00 1.07D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 8.01D-04 2.74D-03. 71 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 1.82D-07 3.76D-05. 12 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 1.82D-11 4.25D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.92D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.88D-15 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.155 6.721 169.930 4.401 -1.692 100.172 440.922 -0.574 422.149 16.060 -14.081 179.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504S 2017-07-29T12:11:35.000+02:00 -88.13476 -18.75808 -14.02357 -10.00211 -9.97172 -9.95719 -9.95409 -9.95121 -9.94766 -9.93697 -9.93587 -9.93200 -9.93085 -9.92908 -9.92751 -9.92677 -9.91950 -7.73587 -5.75759 -5.75275 -5.74789 -0.95262 -0.84781 -0.82452 -0.80806 -0.76075 -0.70880 -0.69816 -0.69206 -0.68104 -0.62274 -0.59570 -0.57284 -0.55328 -0.52431 -0.50451 -0.48967 -0.47456 -0.46084 -0.41940 -0.41827 -0.41362 -0.40012 -0.39525 -0.38841 -0.37807 -0.37350 -0.36710 -0.36183 -0.35249 -0.34588 -0.33469 -0.32605 -0.32183 -0.31908 -0.30741 -0.29870 -0.29792 -0.24990 -0.24655 -0.24404 -0.23232 -0.21193 -0.11624 -0.06768 -0.05982 -0.02440 -0.02123 -0.01796 -0.00803 0.02263 0.04023 0.06243 0.07939 0.08131 0.09912 0.10257 0.10644 0.11704 0.12441 0.12745 0.14218 0.14635 0.15206 0.16297 0.16355 0.16640 0.18144 0.19654 0.20163 0.21198 0.22456 0.22796 0.23460 0.24371 0.25034 0.26875 0.27357 0.27721 0.27942 0.28568 0.29596 0.30957 0.31332 0.32066 0.32698 0.33393 0.33955 0.34450 0.35046 0.35849 0.36221 0.37373 0.37671 0.38531 0.38991 0.39440 0.39901 0.40968 0.41951 0.42262 0.42669 0.43889 0.44665 0.44947 0.46626 0.46708 0.47220 0.48456 0.49224 0.52111 0.52573 0.54030 0.56441 0.57481 0.58451 0.59194 0.60561 0.61063 0.62582 0.63184 0.64506 0.65918 0.66735 0.70159 0.72497 0.74376 0.77546 0.78354 0.81327 0.81990 0.85753 0.86607 0.87914 0.89889 0.91809 0.92384 0.95475 0.97458 0.98615 0.99657 1.01566 1.02954 1.04075 1.06538 1.07541 1.09133 1.09695 1.11917 1.12707 1.18653 1.21550 1.23485 1.32101 1.34007 1.36664 1.38708 1.46954 1.66636 5.07545 5.10421 5.21770 7.41628 22.27105 22.41044 22.46431 22.49652 22.53905 22.55650 22.56634 22.58836 22.62182 22.65427 22.66147 22.70583 22.71845 22.76907 31.48227 41.54207 191.67595 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 S 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 0.335755 -0.224474 -0.008208 0.477803 -0.246229 0.317556 -0.393749 -0.414373 -0.375430 -0.367478 -0.671423 0.182869 -0.293116 -0.276596 -0.197506 -0.139578 -0.516921 0.256677 0.257983 0.238203 0.269756 0.273733 0.236783 0.236496 0.234646 0.282881 0.252374 0.271566 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 S O N C C C C C C C C C C C C C C 0.335755 -0.224474 -0.008208 0.477803 0.010448 0.317556 -0.135766 -0.176170 -0.105674 -0.093745 0.036502 0.182869 -0.293116 0.006285 -0.197506 0.112796 -0.245355 0.00000 -1.51711966e-01 -4.87865077e-01 1.47420449e+00 2.63155140e+02 6.72115426e+00 1.69929804e+02 4.40141213e+00 -1.69203245e+00 1.00172039e+02 -7.9231 -3.6318 0.0020 0.0027 0.0029 4.4365 21.2382 37.6253 51.4448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1733 37.5827 51.4235 67.2242 90.2769 135.1859 152.0426 177.2511 207.7488 213.3353 220.2405 245.5410 333.8758 340.1040 373.0879 406.9571 438.1834 464.3085 498.9004 539.7978 560.9474 576.3435 629.5155 636.3326 665.4425 691.2897 707.0606 723.0954 747.8019 764.7464 809.8917 847.8031 853.1396 860.7379 865.9281 866.9898 923.6316 975.6690 986.9222 990.0035 1013.0665 1052.8783 1055.9692 1082.8662 1087.8572 1124.9566 1134.2872 1195.4741 1202.5419 1222.9457 1250.4645 1288.7798 1292.9252 1317.1082 1341.1975 1379.7799 1388.7803 1409.7075 1452.9748 1468.1293 1475.5703 1497.9284 1513.1086 1534.7470 1578.2740 1617.6617 2194.8269 2992.2012 2998.3113 3103.6104 3108.6329 3123.3385 3134.9308 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