Gaussian 09 GINC-KIMIK2073 CBGUSER 000257671 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.60699999999986 0 1 AuxInfo=1/0/N:14,17,12,15,11,18,19,13,10,8,9,16,1,6,4,7,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:30ClO1O1NNN2N2C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s6s8;s9;s8;s10;s5;s11s12;s10;s2s4s5;s15;s1s13;s6s17;s11;s4;s12;s13;s13;s14;s15;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2904.inp" -scrdir="/scratch/" chk=000257671.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257671 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 8 8 9 10 10 11 11 12 12 13 13 13 14 15 15 17 17 18 18 19 18 16 7 8 16 21 7 13 16 9 19 9 11 10 12 15 14 20 14 22 18 23 24 25 17 26 19 29 27 28 30 1.7882 1.2163 1.189 1.43 1.395 1.0377 1.3565 1.5003 1.4686 1.3915 1.3282 1.4532 1.3809 1.4212 1.4269 1.4334 1.421 1.0974 1.3728 1.0886 1.5272 1.1163 1.1167 1.0917 1.3705 1.0907 1.4347 1.088 1.106 1.1106 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 7 7 13 9 3 4 4 9 6 6 8 9 9 12 8 8 14 10 10 14 5 5 5 18 18 23 11 11 12 10 10 17 2 2 4 15 15 19 1 1 1 13 13 27 6 6 17 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 16 21 21 13 16 16 19 5 9 11 11 8 10 10 12 15 15 14 20 20 14 22 22 18 23 24 23 24 24 12 25 25 17 26 26 4 5 5 19 29 29 13 27 28 27 28 28 17 30 30 123.9418 115.7355 120.3092 123.4712 120.7902 115.7198 118.5977 118.6209 116.8142 123.6378 119.5477 119.1781 121.8558 118.9661 119.8017 117.703 122.4953 120.4678 121.1355 118.3966 119.9248 118.9452 121.13 110.3592 109.1871 108.6471 110.3642 111.0445 107.156 121.2919 117.984 120.7241 119.8622 118.7601 121.3777 125.816 118.0123 116.1702 118.903 121.8923 119.2047 107.7754 107.984 108.0392 112.6146 111.5031 108.762 123.0783 117.0255 119.8962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 21 21 8 8 21 21 13 16 7 7 7 16 16 16 7 7 13 13 19 19 9 9 4 4 11 11 4 4 9 9 6 6 8 8 9 9 15 15 9 9 12 12 8 8 20 20 10 10 22 22 5 5 5 23 23 23 24 24 24 10 10 26 26 15 15 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 8 8 8 8 16 16 16 16 7 7 13 13 13 13 13 13 16 16 16 16 9 9 19 19 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 9 11 9 11 2 5 2 5 3 3 18 23 24 18 23 24 2 4 2 4 8 10 17 30 6 10 6 10 14 20 14 20 12 15 12 15 14 22 14 22 17 26 17 26 12 25 12 25 11 25 11 25 1 27 28 1 27 28 1 27 28 19 29 19 29 6 30 6 30 178.6797 -1.5289 0.0188 179.8101 0.8561 -179.6043 179.4589 -1.0015 0.2095 178.5592 100.2935 -138.2308 -21.6759 -78.133 43.3428 159.8977 -171.5176 8.9053 6.9545 -172.6226 -179.9927 0.012 -0.0093 179.9917 -0.1801 179.8153 -179.9804 0.015 -179.8096 0.1572 -0.0236 179.9431 179.9994 -0.006 0.0042 179.9987 -0.0148 179.9928 179.9909 -0.0015 -0.003 179.9946 179.9914 -0.011 0.0132 -179.9988 -179.9545 0.0336 0.0064 -179.9813 179.9987 0.0109 -175.2095 -56.2114 66.3775 64.0157 -176.9862 -54.3973 -54.6658 64.3323 -173.0789 0.0057 -179.9972 -179.9918 0.0052 0.0005 179.9995 -179.9967 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8359 LenP2D= 27097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.31D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00371 0.00760 0.00801 0.01340 0.01540 0.01666 0.01721 0.01743 0.01759 0.01841 0.01875 0.01945 0.02002 0.02033 0.02091 0.02119 0.02127 0.02186 0.02242 0.02289 0.03350 0.04252 0.04872 0.05121 0.05393 0.05927 0.09179 0.12138 0.14943 0.15935 0.15998 0.16000 0.16000 0.16001 0.16003 0.16039 0.16080 0.21491 0.22084 0.22142 0.22170 0.22662 0.23195 0.23273 0.23602 0.24315 0.24870 0.24937 0.25001 0.25628 0.26246 0.27771 0.30240 0.31854 0.31930 0.32088 0.32385 0.32920 0.33346 0.33906 0.34056 0.34622 0.34761 0.35010 0.35162 0.35987 0.37268 0.39473 0.39845 0.39958 0.40872 0.41585 0.43276 0.44902 0.45762 0.46278 0.49641 0.50847 0.50881 0.52101 0.57928 0.80188 0.99852 RFO step: Lambda=-1.29672178D-07. 1 2 3 0.00180036 0.00000209 0.00000000 0.00000152 0.00000013 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 R30 R31 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 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 3.56055 2.38655 2.40788 2.66412 2.59233 1.96034 2.66068 2.79696 2.75116 2.61812 2.54306 2.73169 2.65141 2.72447 2.70614 2.70911 2.70012 2.06293 2.64114 2.07076 2.90539 2.07964 2.08453 2.06982 2.64065 2.07122 2.70533 2.06737 2.07750 2.07660 2.07058 2.21634 1.97990 2.08695 2.14526 2.04698 2.09095 2.05978 2.00097 1.99011 2.20072 2.09235 2.04305 2.14923 2.09090 2.08083 2.03916 2.16320 2.08643 2.08969 2.10706 2.08846 2.08570 2.10903 1.93576 1.88452 1.87202 1.91958 1.92380 1.92736 2.12740 2.06562 2.09017 2.09000 2.08316 2.11002 2.22265 2.07669 1.98384 2.07941 2.11793 2.08584 1.89048 1.84895 1.85017 1.96352 1.95326 1.94968 2.14878 2.03230 2.10210 -3.13921 0.00140 0.00374 -3.13884 0.00038 -3.13822 3.14055 0.00195 -0.02870 3.11547 1.63566 -2.54320 -0.46596 -1.50857 0.59576 2.67300 -3.09974 0.03913 0.04434 -3.09998 3.14038 -0.00047 0.00026 -3.14129 -0.00014 3.14074 -3.14081 0.00007 -3.14116 -0.00079 -0.00061 3.13977 3.14137 0.00027 0.00054 -3.14056 -0.00061 3.14117 3.14046 -0.00096 0.00015 3.14150 -3.14093 0.00042 0.00055 -3.14153 -3.13981 0.00129 0.00007 -3.14103 3.14148 0.00038 -3.12284 -1.08506 1.12696 1.07693 3.11471 -0.95645 -1.05225 0.98553 -3.08563 -0.00034 3.14113 3.14150 -0.00021 0.00014 -3.14149 -3.14134 0.00022 -0.00005 -0.00001 0.00026 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00002 -0.00025 -0.00034 0.00008 -0.00001 0.00046 0.00057 0.00011 0.00022 -0.00124 -0.00136 -0.00216 -0.00230 -0.00219 -0.00204 -0.00218 -0.00207 -0.00008 -0.00019 -0.00019 -0.00030 -0.00006 -0.00008 0.00009 -0.00003 -0.00008 -0.00006 0.00001 0.00003 0.00005 0.00015 -0.00005 0.00005 0.00004 0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00006 -0.00007 -0.00005 0.00001 -0.00002 -0.00005 -0.00007 0.00006 0.00011 0.00006 0.00034 0.00039 0.00034 0.00021 0.00026 0.00021 0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00006 -0.00002 0.00011 -0.00009 0.00000 0.00038 -0.00005 -0.00006 0.00004 -0.00011 0.00002 0.00029 -0.00001 0.00002 -0.00002 0.00008 -0.00002 -0.00002 -0.00004 -0.00008 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00017 0.00008 -0.00024 -0.00015 -0.00003 0.00018 -0.00002 -0.00035 0.00007 0.00003 -0.00011 -0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00008 -0.00003 0.00004 -0.00001 -0.00012 -0.00028 0.00028 0.00005 -0.00009 0.00017 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00013 -0.00011 -0.00002 0.00001 0.00003 -0.00004 0.00005 0.00001 -0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00037 -0.00045 0.00008 0.00000 0.00055 0.00054 0.00008 0.00007 -0.00101 -0.00105 -0.00317 -0.00336 -0.00316 -0.00313 -0.00332 -0.00312 -0.00016 -0.00014 -0.00019 -0.00018 -0.00006 -0.00006 0.00004 -0.00004 -0.00010 -0.00009 -0.00003 -0.00002 0.00005 0.00017 -0.00003 0.00009 0.00006 0.00006 0.00005 0.00005 -0.00003 0.00003 -0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00006 -0.00008 -0.00006 -0.00001 -0.00003 -0.00007 -0.00009 0.00015 0.00020 0.00018 0.00054 0.00059 0.00058 0.00036 0.00041 0.00039 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00007 0.00003 0.00011 3.56046 2.38655 2.40826 2.66407 2.59227 1.96037 2.66057 2.79698 2.75146 2.61811 2.54308 2.73167 2.65149 2.72445 2.70612 2.70907 2.70004 2.06293 2.64111 2.07073 2.90539 2.07964 2.08455 2.06982 2.64066 2.07120 2.70527 2.06735 2.07749 2.07661 2.07059 2.21651 1.97997 2.08671 2.14511 2.04695 2.09112 2.05976 2.00062 1.99018 2.20076 2.09225 2.04298 2.14925 2.09096 2.08083 2.03916 2.16320 2.08648 2.08973 2.10698 2.08843 2.08573 2.10902 1.93563 1.88424 1.87230 1.91962 1.92370 1.92753 2.12742 2.06559 2.09018 2.09000 2.08315 2.11004 2.22277 2.07659 1.98382 2.07943 2.11796 2.08580 1.89053 1.84896 1.85011 1.96351 1.95327 1.94966 2.14878 2.03234 2.10206 -3.13958 0.00095 0.00381 -3.13884 0.00094 -3.13768 3.14063 0.00202 -0.02971 3.11442 1.63249 -2.54656 -0.46912 -1.51170 0.59243 2.66987 -3.09990 0.03898 0.04414 -3.10015 3.14032 -0.00054 0.00031 -3.14134 -0.00023 3.14065 -3.14083 0.00005 -3.14111 -0.00062 -0.00063 3.13986 3.14143 0.00033 0.00059 -3.14051 -0.00064 3.14119 3.14042 -0.00093 0.00012 3.14146 -3.14096 0.00038 0.00059 -3.14147 -3.13989 0.00123 0.00005 -3.14106 3.14141 0.00029 -3.12269 -1.08486 1.12715 1.07747 3.11530 -0.95588 -1.05189 0.98594 -3.08523 -0.00033 3.14110 3.14152 -0.00023 0.00012 -3.14142 -3.14131 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000025 0.008744 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 8 8 9 10 10 11 11 12 12 13 13 13 14 15 15 17 17 18 18 19 18 16 7 8 16 21 7 13 16 9 19 9 11 10 12 15 14 20 14 22 18 23 24 25 17 26 19 29 27 28 30 1.8842 1.2629 1.2742 1.4098 1.3718 1.0374 1.408 1.4801 1.4559 1.3854 1.3457 1.4455 1.4031 1.4417 1.432 1.4336 1.4288 1.0917 1.3976 1.0958 1.5375 1.1005 1.1031 1.0953 1.3974 1.096 1.4316 1.094 1.0994 1.0989 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 16 7 7 13 9 3 4 4 9 6 6 8 9 9 12 8 8 14 10 10 14 5 5 5 18 18 23 11 11 12 10 10 17 2 2 4 15 15 19 1 1 1 13 13 27 6 6 17 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 16 21 21 13 16 16 19 5 9 11 11 8 10 10 12 15 15 14 20 20 14 22 22 18 23 24 23 24 24 12 25 25 17 26 26 4 5 5 19 29 29 13 27 28 27 28 28 17 30 30 126.9869 113.4397 119.5733 122.9143 117.2832 119.8024 118.0168 114.6469 114.0248 126.0921 119.8831 117.0582 123.142 119.7997 119.2227 116.8352 123.9421 119.5438 119.7307 120.7255 119.6599 119.5016 120.8385 110.9107 107.9749 107.2588 109.9837 110.2255 110.4298 121.8908 118.3513 119.758 119.7483 119.3565 120.8952 127.3483 118.9857 113.6657 119.1416 121.3486 119.5097 108.3165 105.9368 106.0072 112.5016 111.9134 111.7084 123.1161 116.4424 120.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 21 21 8 8 21 21 13 16 7 7 7 16 16 16 7 7 13 13 19 19 9 9 4 4 11 11 4 4 9 9 6 6 8 8 9 9 15 15 9 9 12 12 8 8 20 20 10 10 22 22 5 5 5 23 23 23 24 24 24 10 10 26 26 15 15 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 8 8 8 8 16 16 16 16 7 7 13 13 13 13 13 13 16 16 16 16 9 9 19 19 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 9 11 9 11 2 5 2 5 3 3 18 23 24 18 23 24 2 4 2 4 8 10 17 30 6 10 6 10 14 20 14 20 12 15 12 15 14 22 14 22 17 26 17 26 12 25 12 25 11 25 11 25 1 27 28 1 27 28 1 27 28 19 29 19 29 6 30 6 -179.8635 0.0799 0.2141 -179.8425 0.022 -179.8065 179.9401 0.1117 -1.6442 178.5033 93.7163 -145.7145 -26.6976 -86.4348 34.1345 153.1514 -177.6023 2.2418 2.5404 -177.6155 179.9303 -0.0271 0.0151 -179.9828 -0.0077 179.9512 -179.955 0.0039 -179.9751 -0.0451 -0.0347 179.8953 179.9873 0.0155 0.0311 -179.9408 -0.0348 179.9755 179.9349 -0.0548 0.0084 179.9944 -179.962 0.024 0.0315 -179.9966 -179.8979 0.074 0.0039 -179.9675 179.9934 0.022 -178.9256 -62.1694 64.5703 61.7033 178.4595 -54.8008 -60.2893 56.4669 -176.7934 -0.0197 179.9737 179.9946 -0.0121 0.008 -179.9942 -179.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60699999999986 AuxInfo=1/0/N:14,17,12,15,11,18,19,13,10,8,9,16,1,6,4,7,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:30ClO1O1NNN2N2C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s6s8;s9;s8;s10;s5;s11s12;s10;s2s4s5;s15;s1s13;s6s17;s11;s4;s12;s13;s13;s14;s15;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.487288 0.000000 4.806335 4.490473 0.000000 6.146785 2.326213 3.973934 0.000000 4.047943 2.305303 2.190647 2.431045 0.000000 8.822337 5.032260 5.648241 2.777312 4.915300 0.000000 4.915358 3.530254 1.189006 2.785930 1.356481 4.618753 0.000000 7.207154 2.912099 5.397213 1.429975 3.787343 2.453483 4.208894 0.000000 8.528825 4.347136 6.105283 2.455892 4.872886 1.391463 4.959991 1.453198 0.000000 9.660595 5.314382 7.518810 3.756809 6.186712 2.458375 6.364755 2.476324 1.421245 0.000000 7.248996 2.799801 6.338050 2.477820 4.433227 3.707947 5.165733 1.380946 2.449098 2.822820 0.000000 9.658433 5.223058 8.216444 4.263179 6.587149 3.750148 7.030367 2.834362 2.464068 1.426864 2.435282 0.000000 2.682803 2.709237 2.761284 3.772361 1.500273 6.382580 2.517069 5.003086 6.224233 7.466797 5.361584 7.688086 0.000000 8.563073 4.157407 7.706059 3.769210 5.849039 4.209681 6.523556 2.432380 2.818413 2.423840 1.421049 1.372832 6.770999 0.000000 10.939462 6.671696 8.383371 4.898531 7.307403 2.823356 7.286156 3.774389 2.443101 1.433404 4.255575 2.507619 8.666835 3.749520 0.000000 4.799401 1.216347 3.533351 1.394966 1.468648 4.167212 2.456940 2.493655 3.771881 4.964412 2.973986 5.204001 2.513989 4.393661 6.203456 0.000000 11.148668 7.111022 8.042139 5.042065 7.315128 2.429551 7.041304 4.230566 2.777373 2.426731 5.054317 3.745572 8.760476 4.850296 1.370455 6.427155 0.000000 1.788178 3.076982 3.589206 4.468702 2.485458 7.094055 3.411205 5.563441 6.833766 7.999036 5.748350 8.100624 1.527222 7.103018 9.239758 3.185111 9.412528 0.000000 10.118726 6.350052 6.704018 4.105473 6.188071 1.328226 5.761485 3.662404 2.338726 2.777638 4.787394 4.203295 7.668935 4.997206 2.416031 5.494348 1.434715 8.381877 0.000000 6.434656 2.091634 6.220248 2.751966 4.134632 4.611988 5.107593 2.162940 3.457962 3.919457 1.097356 3.409857 4.790201 2.169512 5.352533 2.693100 6.131735 5.068525 5.775265 0.000000 6.569263 3.234460 3.546271 1.037684 2.600953 2.321042 2.413161 2.100060 2.561821 3.978093 3.368050 4.778090 4.082178 4.532418 4.883306 2.117489 4.739533 4.873733 3.588140 3.769865 0.000000 10.651856 6.227890 9.301404 5.351591 7.669558 4.626691 8.116169 3.922940 3.442971 2.173574 3.428505 1.088582 8.745184 2.148226 2.735817 6.274729 4.097354 9.122731 4.852514 4.310618 5.845323 0.000000 2.914229 2.508458 3.679524 3.971982 2.144254 6.655405 3.318299 5.030124 6.332931 7.477614 5.180910 7.551340 1.116317 6.540076 8.740594 2.665662 8.954851 2.182914 7.959324 4.491341 4.452150 8.572898 0.000000 2.838003 3.777632 2.405305 4.531738 2.137540 6.949721 2.638752 5.853035 6.968283 8.272641 6.340248 8.604106 1.116665 7.755579 9.397467 3.423864 9.365096 2.191835 8.181691 5.832360 4.637782 9.674082 1.796804 0.000000 8.791120 4.546421 8.476686 4.634889 6.497669 5.300816 7.312954 3.402423 3.909774 3.422474 2.160339 2.146599 7.243326 1.091701 4.649222 5.029681 5.836833 7.466242 6.071447 2.455174 5.483941 2.493373 6.904681 8.274081 0.000000 11.829141 7.487769 9.451377 5.872810 8.299109 3.913984 8.340986 4.650365 3.429654 2.179149 4.895317 2.735939 9.619975 4.100398 1.090689 7.128463 2.150420 10.150973 3.422003 5.970229 5.933647 2.511436 9.640083 10.388906 4.822202 0.000000 2.375273 3.735436 3.306209 4.682056 2.747067 7.086600 3.283591 5.831956 6.974674 8.183528 6.175793 8.408968 2.203299 7.520413 9.339171 3.591207 9.403338 1.105957 8.315564 5.627405 4.918053 9.438759 3.122750 2.597226 7.966148 10.279176 0.000000 2.379292 2.529580 4.359262 4.247566 2.813291 6.909958 3.914730 5.116458 6.454133 7.493867 5.082619 7.438249 2.193019 6.362629 8.794712 2.971513 9.111264 1.110615 8.209839 4.315032 4.844347 8.415175 2.509823 3.121804 6.626299 9.638417 1.801871 0.000000 12.175606 8.190125 8.884613 6.085851 8.305311 3.390202 7.939680 5.317050 3.863955 3.430091 6.127731 4.654630 9.767900 5.842889 2.153479 7.477183 1.088016 10.431673 2.183003 7.210268 5.710041 4.833895 9.987963 10.328647 6.786471 2.513188 10.379558 10.157273 0.000000 10.486084 7.014773 6.665795 4.700220 6.510467 2.072474 5.864981 4.525202 3.324923 3.875578 5.745800 5.300910 8.004406 6.061329 3.409145 6.041194 2.198725 8.761833 1.098003 6.680133 3.983304 5.938502 8.386818 8.389188 7.142852 4.333304 8.604981 8.711888 2.512871 0.000000 0.7916639 0.1452083 0.1243109 -14.05789 -14.01761 -10.06390 -9.97177 -9.96080 -9.96079 -9.95871 -9.95425 -9.93799 -9.93625 -9.92875 -9.92077 -9.91803 -9.91406 -9.17554 -7.00112 -6.98744 -6.98706 -1.13691 -1.02391 -0.91221 -0.89604 -0.87146 -0.80299 -0.79209 -0.75214 -0.71216 -0.70376 -0.69525 -0.64428 -0.60563 -0.59823 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22406 0.97375 1.01203 1.08271 0.92151 1.78526 1.80118 1.80211 0.22859 0.22755 0.22747 0.70277 0.90245 0.91410 0.58214 0.92063 0.95217 1.13242 0.85925 0.96957 0.84174 1.29858 1.07126 1.05166 0.41115 0.21163 0.38589 1.13256 0.85897 0.98455 0.89633 1.15803 1.20771 0.99799 0.27163 0.34097 0.34305 1.15910 0.83117 0.81913 0.75561 0.94435 1.02046 1.15859 0.10540 0.21641 0.45909 1.15943 0.83067 0.84689 0.72235 0.96586 0.92749 1.12775 0.18071 0.01822 0.41997 1.15968 0.83038 0.88048 0.74390 1.12757 0.97519 0.84196 0.20943 -0.01508 0.29283 1.16016 0.82986 0.94271 0.80140 1.13201 0.86450 0.79906 0.14423 0.07380 0.21291 1.17436 0.81394 0.76510 0.30436 0.83359 0.93369 0.81340 -0.06991 -0.13925 0.19989 1.17429 0.81377 0.75453 0.44517 0.93015 0.86227 0.80926 0.09730 0.09214 0.22744 1.17432 0.81387 0.75885 0.39394 0.91826 0.93404 0.77527 -0.27115 -0.17864 0.20604 1.17431 0.81404 0.74983 0.57012 0.96136 0.91695 0.76521 0.09128 0.06654 0.23333 1.17433 0.81403 0.75150 0.54000 0.94953 0.91249 0.77657 0.19027 0.08410 0.24630 1.17432 0.81425 0.73312 0.63141 0.78677 0.93748 0.90801 0.09472 0.15612 0.11301 1.17438 0.81405 0.75403 0.54327 0.92255 0.95139 0.74753 -0.04945 0.14826 0.23668 1.17439 0.81400 0.75931 0.52287 0.93722 0.94521 0.73603 0.14141 0.05768 0.22749 1.17442 0.81433 0.79395 0.12772 0.85573 0.86303 0.79621 0.07519 0.04092 0.14565 1.17437 0.81413 0.75608 0.50846 0.93131 0.93715 0.76159 0.08733 -0.03185 0.24116 1.17435 0.81418 0.73230 0.76070 0.76697 0.95376 0.91647 0.08255 0.26691 0.14268 1.17441 0.81415 0.76994 0.50344 0.88445 0.95752 0.74573 0.15341 0.16707 0.21281 0.50302 0.18912 0.46500 0.15728 0.51794 0.24168 0.50060 0.23132 0.49909 0.23158 0.51696 0.24782 0.51683 0.23195 0.50795 0.21917 0.50358 0.18883 0.51588 0.24669 0.51555 0.23677 5.3882 -0.8688 -0.1024 5.4588 -112.4671 -119.2828 -117.0001 1.6404 -2.2229 0.0722 3.7829 -3.0329 -0.7501 1.6404 -2.2229 0.0722 376.3391 -4.5463 17.0183 116.4949 26.8164 9.0943 22.8762 11.5178 3.2177 2.4193 -8980.2144 -1595.8851 -199.7052 -226.2908 -183.0074 -91.3496 -38.7715 -48.3232 -39.8726 -1752.9264 -1514.0356 -321.6226 -32.4867 -22.7294 -67.0238 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 0 267.60699999999986 AuxInfo=1/0/N:14,17,12,15,11,18,19,13,10,8,9,16,1,6,4,7,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:30ClO1O1NNN2N2C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s6s8;s9;s8;s10;s5;s11s12;s10;s2s4s5;s15;s1s13;s6s17;s11;s4;s12;s13;s13;s14;s15;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774503 0.000000 4.797763 4.600110 0.000000 6.250886 2.361948 3.925687 0.000000 4.137692 2.344438 2.258818 2.367414 0.000000 8.654538 4.978348 5.201423 2.650300 4.618829 0.000000 5.021431 3.593086 1.274193 2.652350 1.407972 4.120940 0.000000 7.405508 2.988630 5.311114 1.409791 3.730101 2.414775 4.037579 0.000000 8.609909 4.399487 5.852464 2.395103 4.723279 1.385448 4.636021 1.445546 0.000000 9.870362 5.441518 7.293865 3.732425 6.095599 2.486385 6.076059 2.497927 1.441728 0.000000 7.669289 2.964716 6.383506 2.507300 4.493857 3.701861 5.122563 1.403065 2.465607 2.861303 0.000000 10.050322 5.406794 8.106799 4.264091 6.580789 3.769275 6.843257 2.859250 2.478948 1.432029 2.470829 0.000000 2.781117 2.809709 2.745110 3.737903 1.480087 6.095771 2.537278 5.013313 6.129350 7.458622 5.535336 7.804601 0.000000 9.051157 4.351900 7.705879 3.782545 5.901588 4.211991 6.433853 2.446881 2.827846 2.446410 1.428842 1.397632 6.964022 0.000000 11.040502 6.768125 8.025961 4.841891 7.142382 2.848830 6.890077 3.781536 2.449458 1.433597 4.292954 2.529517 8.568399 3.785335 0.000000 4.977123 1.262907 3.578561 1.371802 1.455852 4.002959 2.445629 2.489259 3.716229 4.968948 3.061873 5.265626 2.540091 4.482898 6.163245 0.000000 11.060861 7.142262 7.541794 4.949374 7.053614 2.442450 6.531146 4.223998 2.778758 2.448642 5.087932 3.785569 8.526885 4.892886 1.397370 6.320908 0.000000 1.884161 3.376489 3.455250 4.494481 2.485724 6.828454 3.389049 5.680081 6.816353 8.099229 6.091826 8.376868 1.537466 7.486527 9.226196 3.317934 9.218851 0.000000 9.908360 6.321271 6.160919 3.995416 5.875357 1.345730 5.210203 3.644692 2.341372 2.805860 4.805455 4.235206 7.354122 5.022858 2.439358 5.342905 1.431601 8.074324 0.000000 6.965611 2.280824 6.359616 2.781513 4.257442 4.575977 5.156286 2.163212 3.456324 3.952923 1.091657 3.455638 5.051448 2.197087 5.384548 2.811547 6.149676 5.537149 5.767648 0.000000 6.569834 3.264306 3.423984 1.037366 2.505542 2.113291 2.197393 2.055999 2.438977 3.879532 3.371419 4.713073 3.983005 4.499878 4.737327 2.088692 4.550207 4.776917 3.388745 3.787275 0.000000 11.090192 6.427883 9.189649 5.359562 7.674619 4.667519 7.929560 3.955030 3.471470 2.190202 3.465091 1.095797 8.884713 2.173551 2.782100 6.348206 4.167870 9.434363 4.909701 4.362075 5.784109 0.000000 2.965416 2.481135 3.708262 3.950718 2.099302 6.463932 3.349389 5.062553 6.303652 7.541397 5.350016 7.718888 1.100497 6.752543 8.741642 2.640221 8.842024 2.175171 7.764805 4.715919 4.402992 8.769014 0.000000 2.956425 3.817914 2.357539 4.424200 2.091946 6.539706 2.626670 5.769810 6.758079 8.136947 6.423227 8.600920 1.103084 7.845389 9.153829 3.389089 8.975621 2.180191 7.719787 6.014060 4.462360 9.689687 1.809797 0.000000 9.429625 4.787332 8.556904 4.672635 6.618047 5.306771 7.296782 3.427268 3.923030 3.441106 2.174314 2.161636 7.536361 1.095300 4.684334 5.166040 5.882776 7.987888 6.100305 2.506859 5.477401 2.503018 7.206069 8.470401 0.000000 12.013336 7.631566 9.116899 5.839128 8.171219 3.944869 7.970805 4.679047 3.449507 2.190233 4.958698 2.780259 9.576441 4.166211 1.096041 7.125581 2.174116 10.211555 3.444028 6.036340 5.804122 2.583071 9.699792 10.193838 4.888388 0.000000 2.428204 4.119662 3.098986 4.754330 2.795442 6.803988 3.262006 5.990606 6.967928 8.288891 6.573204 8.706786 2.205935 7.944942 9.306298 3.794379 9.166822 1.099367 7.962571 6.157416 4.835975 9.768620 3.106497 2.532781 8.533169 10.317743 0.000000 2.428894 2.923196 4.226182 4.326439 2.805387 6.744302 3.876834 5.322040 6.539675 7.716401 5.535482 7.845905 2.198277 6.874768 8.913910 3.148578 9.050021 1.098890 8.020320 4.900451 4.792458 8.865319 2.508569 3.105130 7.284612 9.842446 1.819303 0.000000 12.041730 8.220855 8.329996 5.995385 8.025250 3.412327 7.398542 5.316282 3.871608 3.452366 6.168004 4.698396 9.503796 5.892933 2.177183 7.366435 1.094007 10.194235 2.188435 7.235758 5.521778 4.909575 9.857818 9.897439 6.840309 2.529312 10.083952 10.059625 0.000000 10.114538 6.930193 6.000624 4.568254 6.123912 2.079605 5.231631 4.493934 3.321254 3.901396 5.750625 5.329986 7.577878 6.079041 3.435398 5.839862 2.199898 8.304022 1.095704 6.653314 3.770389 5.996177 8.097131 7.806306 7.164369 4.358044 8.078272 8.374301 2.525638 0.000000 0.7800752 0.1452763 0.1246141 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8363 LenP2D= 27077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1291.86835529005 -1291.53850174078 0.329853549273 -1292.08363734646 -0.545135605681 -1292.15356659640 -0.069929249942 -1292.18227038905 -0.028703792648 -1292.19723327744 -0.014962888390 -1292.20061514797 -0.003381870530 -1292.20085545133 -0.000240303362 -1292.20088519448 -0.000029743150 -1292.20088694172 -0.000001747242 -1292.20091512787 -0.000028186149 -1292.20091471507 0.000000412798 -1292.20091542277 -0.000000707701 -1292.20091557627 -0.000000153495 -1292.20091560837 -0.000000032101 -1292.20091561281 -0.000000004444 -1292.20091561313 -0.000000000318 -1292.20091561311 0.000000000016 -1292.20091561310 0.000000000017 -1292.20091561 19 1.287880493090e+03 -5.899459055605e+03 1.886942908476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11988585e+00 -3.41828322e-01 -4.02685422e-02 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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.034366469 -0.012981616 0.003585873 -0.015834676 -0.060875628 0.000558638 -0.101906780 0.072476172 0.006117176 -0.003090842 0.002795382 -0.000403675 -0.013688362 -0.040238745 0.008818165 -0.020158739 -0.008815584 0.001331768 0.120497978 -0.039238705 -0.010357222 -0.007557867 0.025128562 0.000748712 -0.012728206 0.008223245 0.000945648 0.010473878 -0.005940310 -0.000731766 -0.006531648 -0.023882297 0.000167480 0.015446422 0.005677546 -0.000948997 0.001838021 0.003386808 0.011244076 -0.010598418 -0.008954572 0.000533810 -0.000389622 -0.018156216 -0.000195771 0.022540748 0.066268629 -0.000130558 -0.002289868 0.020167996 0.000410512 0.027890885 0.003963264 -0.013680743 0.011056138 0.007623016 -0.000646576 0.003752325 0.005130996 -0.000197936 -0.001117063 -0.005097568 -0.000573158 0.004487880 -0.002582288 -0.000339668 0.001656180 0.005298606 -0.007868686 0.006844322 -0.002186446 -0.005960868 0.000702425 -0.002258422 -0.000068702 0.003189864 -0.001692707 -0.000245208 0.000091594 -0.000074285 0.003981972 -0.003133190 0.005595942 0.004082961 0.003452682 0.002295799 -0.000199423 -0.000529593 -0.001056576 0.000022165 0.120497978 0.023338559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1292.22625544908 -1292.22626789856 -0.000012449476 -1292.22626751682 0.000000381738 -1292.22626794525 -0.000000428427 -1292.22626798774 -0.000000042497 -1292.22626799614 -0.000000008399 -1292.22626799666 -0.000000000515 -1292.22626799671 -0.000000000051 -1292.22626799670 0.000000000005 -1292.22626800 9 1.287159423467e+03 -5.883632152248e+03 1.879496955665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.21168 0.51726 0.62740 -0.02937 -0.07702 0.86917 0.64908 0.49313 0.16021 -0.54719 -0.44866 -0.47126 0.13076 -0.41967 -0.57675 -0.46781 0.05273 -0.16992 -0.17467 0.66375 -0.09338 0.92192 0.06339 -0.51035 -0.52673 0.73259 1.53205 1.31226 -0.39389 0.14335 -0.84636 -0.99748 -2.00968 -2.07333 0.14952 0.52376 -0.21747 -1.60357 0.31529 -0.69672 -1.84837 -1.13729 0.01550 0.30835 0.00236 0.00108 -0.01198 -0.03569 -0.09203 -0.03537 -0.04803 -0.00220 -0.08331 0.01570 0.00416 -0.02051 0.04545 0.01469 0.03611 0.00855 -0.00971 -0.01297 -0.02053 -0.08650 0.01434 0.00100 -0.00701 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97402 1.01226 1.08388 0.92675 1.78334 1.80182 1.80216 0.22920 0.22776 0.22775 0.67244 0.90754 0.91141 0.59466 0.94940 0.97150 1.13252 0.85918 0.97387 0.86059 1.28584 1.04191 1.05223 0.42029 0.23643 0.39604 1.13274 0.85885 0.99228 0.92991 1.15103 1.15802 0.98481 0.31418 0.34573 0.36408 1.15906 0.83115 0.82141 0.74232 0.95793 1.03918 1.14859 0.08589 0.22552 0.44872 1.15945 0.83068 0.84710 0.73455 0.96839 0.92300 1.11405 0.15380 0.03580 0.42247 1.15970 0.83036 0.88014 0.75932 1.13517 0.95696 0.84607 0.25545 -0.04361 0.29863 1.16047 0.82962 0.95905 0.85558 1.09343 0.82112 0.77692 0.15872 0.05276 0.23697 1.17435 0.81396 0.76550 0.30582 0.83441 0.93931 0.80915 -0.07538 -0.14322 0.19863 1.17430 0.81376 0.75471 0.45357 0.92991 0.86305 0.80574 0.10534 0.06095 0.22871 1.17434 0.81389 0.75848 0.40424 0.91077 0.93051 0.77354 -0.28047 -0.16972 0.20594 1.17434 0.81407 0.75083 0.57147 0.95067 0.91167 0.76452 0.09099 0.09122 0.23404 1.17436 0.81407 0.75013 0.56122 0.94096 0.90536 0.77418 0.18636 0.07957 0.25047 1.17429 0.81426 0.73705 0.61828 0.75678 0.98355 0.90888 0.05861 0.17478 0.10421 1.17441 0.81409 0.75502 0.54752 0.91149 0.94796 0.74314 -0.05467 0.13856 0.24066 1.17442 0.81402 0.75868 0.54108 0.93891 0.93139 0.73064 0.15112 0.04980 0.23015 1.17444 0.81437 0.79360 0.13172 0.85423 0.85556 0.79467 0.10844 0.02907 0.15608 1.17439 0.81416 0.75635 0.51363 0.92522 0.93061 0.75887 0.06327 -0.00609 0.24506 1.17445 0.81414 0.73620 0.76330 0.70885 0.96928 0.90964 0.08649 0.27221 0.13671 1.17443 0.81416 0.77038 0.50198 0.88707 0.95007 0.74382 0.15316 0.16684 0.21453 0.50629 0.19016 0.46118 0.13331 0.51413 0.24682 0.50439 0.22096 0.50360 0.22605 0.51488 0.25258 0.51406 0.23641 0.50914 0.21205 0.50852 0.19704 0.51294 0.25243 0.51592 0.23195 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 Cl O O N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.043745 -0.258894 -0.231633 -0.459765 -0.189290 -0.078183 0.055339 0.377454 -0.190028 0.478495 -0.353813 -0.436678 -0.330682 -0.218181 -0.320192 0.287808 -0.175472 -0.571281 -0.376448 0.303549 0.405514 0.239052 0.274645 0.270352 0.232535 0.249530 0.278809 0.294437 0.234634 0.252131 0.00000 2.33464594e+00 -1.72966880e-01 -1.40398156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9341 -0.4396 -0.3569 5.9610 -114.0212 -118.9061 -117.5995 1.1008 -2.0812 -0.3775 2.8211 -2.0638 -0.7573 1.1008 -2.0812 -0.3775 394.1300 0.6141 15.7852 117.2703 25.6467 9.2916 24.8661 12.4982 1.0321 0.4557 -9126.2252 -1583.2858 -219.9792 -98.4725 -233.6040 10.3792 -16.6378 -72.4756 -6.5194 -1715.4457 -1524.2410 -327.7729 -26.1488 -25.9348 -24.8659 0 -1292.226268 7.966E-9 4.679E-5 2.097411,-1.5344079,-0.5630031,0.8184305,-1.5473379,-0.2806386 C01 [X(C12H11Cl1N4O2)] 2.3346459 -0.1729669 -0.1403982 @ 0.000051675 0.000015017 -0.000008119 -0.000024018 0.000023081 0.000011001 -0.000211860 0.000158925 -0.000012766 0.000003247 -0.000030092 0.000026005 -0.000070287 0.000052342 -0.000021488 -0.000007683 -0.000001269 0.000002031 0.000224815 -0.000205368 0.000021455 0.000000471 0.000036722 -0.000019537 0.000019974 -0.000028351 -0.000008760 -0.000004635 0.000003642 0.000001306 0.000047042 -0.000022192 0.000011692 -0.000015110 -0.000009618 -0.000003021 0.000003023 0.000020136 0.000025283 -0.000005869 0.000026253 0.000001594 -0.000004117 0.000006743 -0.000000617 0.000075399 -0.000016753 -0.000021966 -0.000009183 -0.000013733 -0.000004985 -0.000053935 -0.000003869 0.000001656 0.000020799 -0.000007821 0.000005820 0.000001811 -0.000004027 -0.000004868 -0.000017781 0.000006474 -0.000003403 -0.000012186 -0.000001132 0.000003028 0.000009395 -0.000010906 0.000002074 -0.000012983 0.000010046 0.000004953 -0.000000918 0.000001132 -0.000000232 -0.000007299 0.000001012 0.000000474 0.000005684 0.000001887 -0.000001264 -0.000001732 -0.000003568 -0.000003134 -0.000005961 -0.000006616 0.000000029 0.000002222 0.000001902 -0.000004238 267.60699999999986 AuxInfo=1/0/N:14,17,12,15,11,18,19,13,10,8,9,16,1,6,4,7,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:30ClO1O1NNN2N2C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s6s8;s9;s8;s10;s5;s11s12;s10;s2s4s5;s15;s1s13;s6s17;s11;s4;s12;s13;s13;s14;s15;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000257671 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60699999999986 0 1 AuxInfo=1/0/N:14,17,12,15,11,18,19,13,10,8,9,16,1,6,4,7,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:30ClO1O1NNN2N2C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s6s8;s9;s8;s10;s5;s11s12;s10;s2s4s5;s15;s1s13;s6s17;s11;s4;s12;s13;s13;s14;s15;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3509.inp" -scrdir="/scratch/" chk=000257671-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 000257671 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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| 0.000226 0.000048 0.016739 0.005178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.444007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.7494933253 220 512 220 72 72 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 30 30 30 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 0 267.60699999999986 AuxInfo=1/0/N:14,17,12,15,11,18,19,13,10,8,9,16,1,6,4,7,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:30ClO1O1NNN2N2C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s6s8;s9;s8;s10;s5;s11s12;s10;s2s4s5;s15;s1s13;s6s17;s11;s4;s12;s13;s13;s14;s15;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774503 0.000000 4.797763 4.600111 0.000000 6.250885 2.361948 3.925687 0.000000 4.137691 2.344438 2.258819 2.367414 0.000000 8.654538 4.978349 5.201423 2.650300 4.618829 0.000000 5.021431 3.593087 1.274193 2.652351 1.407972 4.120941 0.000000 7.405508 2.988630 5.311114 1.409791 3.730101 2.414775 4.037580 0.000000 8.609909 4.399487 5.852464 2.395104 4.723279 1.385449 4.636022 1.445546 0.000000 9.870362 5.441518 7.293865 3.732425 6.095599 2.486385 6.076059 2.497927 1.441728 0.000000 7.669289 2.964715 6.383506 2.507300 4.493856 3.701861 5.122563 1.403065 2.465607 2.861303 0.000000 10.050322 5.406794 8.106799 4.264091 6.580789 3.769275 6.843258 2.859250 2.478947 1.432028 2.470830 0.000000 2.781117 2.809709 2.745111 3.737903 1.480087 6.095771 2.537278 5.013314 6.129351 7.458622 5.535336 7.804601 0.000000 9.051157 4.351900 7.705879 3.782545 5.901588 4.211992 6.433854 2.446881 2.827847 2.446410 1.428843 1.397633 6.964022 0.000000 11.040502 6.768125 8.025961 4.841891 7.142382 2.848830 6.890078 3.781536 2.449457 1.433596 4.292954 2.529516 8.568399 3.785335 0.000000 4.977123 1.262908 3.578561 1.371801 1.455852 4.002959 2.445629 2.489259 3.716229 4.968948 3.061873 5.265626 2.540091 4.482898 6.163244 0.000000 11.060861 7.142262 7.541793 4.949375 7.053614 2.442449 6.531147 4.223997 2.778757 2.448642 5.087932 3.785569 8.526885 4.892887 1.397371 6.320907 0.000000 1.884161 3.376489 3.455250 4.494481 2.485724 6.828454 3.389048 5.680081 6.816353 8.099229 6.091826 8.376868 1.537466 7.486527 9.226196 3.317934 9.218850 0.000000 9.908360 6.321271 6.160919 3.995416 5.875357 1.345729 5.210203 3.644691 2.341372 2.805859 4.805454 4.235205 7.354121 5.022858 2.439358 5.342904 1.431601 8.074324 0.000000 6.965610 2.280823 6.359615 2.781512 4.257441 4.575977 5.156286 2.163212 3.456324 3.952924 1.091657 3.455639 5.051448 2.197088 5.384548 2.811546 6.149676 5.537149 5.767648 0.000000 6.569834 3.264306 3.423984 1.037366 2.505542 2.113291 2.197393 2.055999 2.438978 3.879532 3.371418 4.713073 3.983005 4.499879 4.737327 2.088691 4.550207 4.776917 3.388745 3.787274 0.000000 11.090191 6.427882 9.189649 5.359562 7.674618 4.667518 7.929560 3.955029 3.471469 2.190202 3.465091 1.095796 8.884713 2.173551 2.782099 6.348205 4.167870 9.434363 4.909700 4.362075 5.784108 0.000000 2.965416 2.481135 3.708263 3.950718 2.099302 6.463932 3.349389 5.062553 6.303653 7.541396 5.350016 7.718888 1.100497 6.752542 8.741642 2.640220 8.842023 2.175171 7.764804 4.715918 4.402992 8.769013 0.000000 2.956425 3.817914 2.357539 4.424199 2.091945 6.539705 2.626670 5.769810 6.758079 8.136947 6.423226 8.600920 1.103084 7.845389 9.153829 3.389089 8.975620 2.180191 7.719786 6.014059 4.462359 9.689687 1.809798 0.000000 9.429625 4.787332 8.556904 4.672635 6.618047 5.306772 7.296783 3.427268 3.923030 3.441106 2.174315 2.161636 7.536361 1.095300 4.684334 5.166041 5.882776 7.987888 6.100305 2.506860 5.477401 2.503018 7.206068 8.470400 0.000000 12.013337 7.631566 9.116900 5.839128 8.171220 3.944870 7.970806 4.679048 3.449507 2.190234 4.958698 2.780259 9.576442 4.166211 1.096041 7.125582 2.174117 10.211555 3.444028 6.036341 5.804122 2.583071 9.699792 10.193838 4.888389 0.000000 2.428204 4.119662 3.098986 4.754330 2.795443 6.803989 3.262006 5.990607 6.967929 8.288891 6.573204 8.706786 2.205936 7.944943 9.306298 3.794380 9.166822 1.099367 7.962571 6.157416 4.835975 9.768620 3.106498 2.532781 8.533170 10.317744 0.000000 2.428894 2.923196 4.226181 4.326439 2.805387 6.744302 3.876834 5.322040 6.539675 7.716401 5.535482 7.845906 2.198277 6.874769 8.913910 3.148578 9.050021 1.098889 8.020320 4.900451 4.792457 8.865319 2.508569 3.105129 7.284612 9.842447 1.819303 0.000000 12.041729 8.220855 8.329996 5.995385 8.025250 3.412326 7.398542 5.316281 3.871608 3.452366 6.168004 4.698395 9.503796 5.892933 2.177183 7.366435 1.094007 10.194234 2.188435 7.235757 5.521778 4.909574 9.857818 9.897439 6.840309 2.529312 10.083952 10.059625 0.000000 10.114538 6.930194 6.000623 4.568254 6.123912 2.079605 5.231631 4.493933 3.321254 3.901396 5.750624 5.329986 7.577878 6.079042 3.435398 5.839861 2.199898 8.304022 1.095704 6.653314 3.770389 5.996176 8.097130 7.806306 7.164369 4.358044 8.078272 8.374301 2.525638 0.000000 C12H11ClN4O2 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 0 267.60699999999986 AuxInfo=1/0/N:14,17,12,15,11,18,19,13,10,8,9,16,1,6,4,7,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1,19.1/rA:30ClO1O1NNN2N2C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s6s8;s9;s8;s10;s5;s11s12;s10;s2s4s5;s15;s1s13;s6s17;s11;s4;s12;s13;s13;s14;s15;s18;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7800752 0.1452763 0.1246141 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= 9870 NPrTT= 50517 LenC2= 8363 LenP2D= 27077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1291.87316506069 -1291.31486882137 0.558296239325 -1291.90369063257 -0.588821811205 -1292.19221660842 -0.288525975842 -1292.20090204739 -0.008685438973 -1292.22177229548 -0.020870248091 -1292.22509694422 -0.003324648735 -1292.22608429589 -0.000987351671 -1292.22615089422 -0.000066598331 -1292.22616199420 -0.000011099984 -1292.22627330638 -0.000111312177 -1292.22627197539 0.000001330989 -1292.22627377019 -0.000001794800 -1292.22627382914 -0.000000058949 -1292.22627392201 -0.000000092868 -1292.22627395207 -0.000000030068 -1292.22627395287 -0.000000000795 -1292.22627395296 -0.000000000088 -1292.22627395298 -0.000000000022 -1292.22627395298 -0.000000000004 -1292.22627395 20 1.287159425274e+03 -5.883632174246e+03 1.879496981694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906141. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 7.01D+02 1.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 4.08D+02 5.80D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.84D+00 1.30D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 1.40D-03 4.31D-03. 78 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 4.08D-07 5.74D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 3.16D-11 6.45D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 6.65D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.042 -5.686 212.473 -12.679 4.461 77.677 490.132 -10.601 531.715 -32.962 16.979 119.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1895.200S 2018-02-22T22:02:31.000+01:00 -100.69382 -18.81552 -18.77106 -14.14322 -14.09830 -14.05713 -14.02236 -10.06234 -9.97379 -9.96710 -9.96310 -9.96302 -9.95785 -9.94385 -9.94239 -9.93465 -9.92767 -9.92463 -9.92186 -9.17243 -6.99837 -6.98457 -6.98420 -1.07872 -0.99780 -0.90701 -0.89628 -0.87278 -0.79033 -0.78186 -0.75243 -0.71486 -0.70440 -0.69433 -0.64807 -0.61343 -0.60042 -0.59726 -0.56937 -0.53665 -0.51472 -0.49195 -0.49131 -0.47170 -0.46916 -0.45485 -0.44217 -0.43552 -0.42318 -0.40738 -0.40295 -0.39037 -0.38789 -0.38352 -0.38243 -0.37505 -0.37132 -0.35758 -0.35197 -0.34636 -0.32937 -0.32855 -0.30905 -0.27395 -0.26884 -0.25774 -0.25701 -0.25219 -0.24927 -0.23383 -0.21725 -0.20829 -0.13475 -0.10265 -0.06705 -0.05020 -0.03219 -0.00565 0.02762 0.06808 0.07329 0.08500 0.09029 0.09720 0.10183 0.10804 0.11362 0.11404 0.12012 0.13398 0.13449 0.14404 0.15295 0.16667 0.17610 0.17679 0.19328 0.20499 0.20680 0.20956 0.21725 0.22513 0.22791 0.23361 0.24429 0.24764 0.25773 0.26843 0.27533 0.27805 0.28886 0.29492 0.30493 0.31304 0.31654 0.32580 0.33597 0.34091 0.34120 0.35215 0.35399 0.35809 0.36295 0.36731 0.37435 0.37784 0.38697 0.39168 0.39673 0.41453 0.41994 0.43504 0.43978 0.43990 0.45009 0.45368 0.47972 0.50155 0.51109 0.51536 0.53267 0.55133 0.57462 0.57835 0.58744 0.59154 0.60300 0.61188 0.61946 0.62931 0.64039 0.66265 0.66874 0.68276 0.69743 0.69985 0.71510 0.72445 0.73295 0.73611 0.74590 0.77375 0.79893 0.82049 0.85314 0.87026 0.88723 0.89926 0.90884 0.91983 0.93401 0.94499 0.96805 0.97284 0.98814 1.00438 1.03184 1.05966 1.07792 1.08269 1.09791 1.12074 1.13944 1.15406 1.17295 1.19933 1.23774 1.25039 1.30213 1.34027 1.40082 1.40365 1.45467 1.46003 1.51407 1.67919 1.68977 5.90064 5.90183 5.91652 8.65782 22.25718 22.37504 22.44124 22.46811 22.52823 22.55910 22.58198 22.59413 22.63923 22.68897 22.70811 22.76179 31.28969 31.43684 31.49662 31.53646 41.48080 41.52455 217.53235 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 Cl O O N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.043745 -0.258889 -0.231635 -0.459775 -0.189318 -0.078198 0.055349 0.377425 -0.190003 0.478509 -0.353775 -0.436693 -0.330700 -0.218162 -0.320182 0.287816 -0.175484 -0.571285 -0.376453 0.303544 0.405510 0.239059 0.274655 0.270362 0.232526 0.249525 0.278812 0.294438 0.234636 0.252133 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 Cl O O N N N N C C C C C C C C C C C C -0.043745 -0.258889 -0.231635 -0.054265 -0.189318 -0.078198 0.055349 0.377425 -0.190003 0.478509 -0.050230 -0.197635 0.214317 0.014364 -0.070658 0.287816 0.059151 0.001965 -0.124320 0.00000 -2.32905603e+00 -2.08041826e-01 1.80164416e-01 2.81041982e+02 -5.68635076e+00 2.12473321e+02 -1.26785589e+01 4.46118522e+00 7.76771173e+01 -3.1122 -0.0018 -0.0007 -0.0003 2.9204 5.8472 24.0456 31.8051 47.0745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9300 31.5122 47.0608 66.1767 82.7134 84.6783 128.7225 168.0251 182.7962 183.5464 209.0505 235.1550 259.4185 293.0303 340.2308 379.1166 423.1113 429.1304 452.7063 469.5363 477.3153 524.4375 529.9002 581.1700 610.0803 648.4144 689.3815 700.2805 706.7727 756.3492 771.1841 797.2030 804.1595 804.9727 850.1782 852.5765 874.2507 921.4158 925.7485 945.2402 950.6125 988.1752 995.3767 1021.1317 1035.6733 1048.5905 1055.1243 1070.4003 1114.9142 1145.1738 1190.8586 1205.4327 1225.0864 1236.4996 1255.4346 1269.6091 1285.8261 1325.2321 1353.9370 1359.5693 1374.9378 1379.2771 1412.9000 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