Gaussian 09 GINC-KIMIK2073 CBGUSER 000282934 EM64L-G09RevD.01 30-Mar-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 321.6311999999998 0 1 AuxInfo=1/0/N:15,16,13,14,23,22,19,18,17,21,9,10,20,11,12,1,7,6,8,2,3,4,5/E:(1,2)(3,4)(11,12)(14,15)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1,23.1/rA:31ClO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s5;;s9;s2s6s9;s3s6s10;s9;s10;s13;s14s15;;s7s17;s17;s1s17;s8s19;s20;s21s22;s13;s14;s15;s16;s18;s19;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31289.inp" -scrdir="/scratch/" chk=000282934.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 000282934 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 23 20 11 12 8 8 7 11 12 18 21 10 11 13 12 14 15 24 16 25 16 26 27 18 19 20 28 21 29 22 23 23 31 30 1.7166 1.1929 1.2018 1.2204 1.2183 1.3636 1.4767 1.4596 1.3033 1.4816 1.4216 1.5003 1.3793 1.4956 1.3793 1.4151 1.0916 1.415 1.0914 1.3902 1.092 1.0919 1.4773 1.4034 1.4074 1.1055 1.4015 1.1004 1.3991 1.4046 1.3937 1.0925 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 7 11 6 4 4 5 10 10 11 9 9 12 2 2 6 3 3 6 9 9 15 10 10 16 13 13 16 14 14 15 18 18 19 7 7 17 17 17 21 1 1 17 8 8 19 20 20 23 21 21 22 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 18 5 21 21 11 13 13 12 14 14 6 9 9 6 10 10 15 24 24 16 25 25 16 26 26 15 27 27 19 20 20 17 28 28 21 29 29 17 22 22 19 23 23 23 31 31 22 30 30 118.4865 129.3259 112.1863 121.8364 125.0552 117.2659 117.6782 110.1991 121.1492 128.6517 109.4209 121.2508 129.3283 125.5482 130.9103 103.5414 124.1773 131.1702 104.6523 117.7508 121.4244 120.8248 117.7124 121.4099 120.8776 121.0786 118.8947 120.0267 121.0581 118.9181 120.0238 121.2419 120.2682 118.4879 116.8474 127.2483 115.9043 119.4343 120.4123 120.1524 119.6135 118.4151 121.9701 119.3211 119.0695 121.6094 119.3528 120.2859 120.3611 119.1412 119.8769 120.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 12 7 7 12 12 7 7 11 11 6 6 4 4 5 5 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 24 24 10 10 25 25 13 13 26 26 19 19 20 20 18 18 20 20 18 18 19 19 17 17 29 29 1 1 17 17 8 8 19 19 20 20 31 31 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 11 11 11 11 12 12 12 12 18 18 21 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 18 2 9 2 9 3 10 3 10 17 28 19 23 19 23 12 14 12 14 2 6 2 6 15 24 15 24 3 6 3 6 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 7 28 7 28 21 29 21 29 1 22 1 22 8 23 8 23 23 31 23 31 22 30 22 30 21 30 21 30 179.2568 -0.2987 0.3476 -179.71 179.9763 -0.0812 -0.4861 179.6511 179.9357 0.073 179.5836 -0.3816 176.5795 -3.4263 -3.7168 176.2775 -0.0158 -179.9864 179.9616 -0.009 179.9958 0.0578 0.0205 -179.9176 0.0124 -179.9775 179.9853 -0.0046 -179.8829 -0.0337 0.0846 179.9338 -0.0017 179.9941 -179.9659 0.03 -0.0056 -179.9966 179.9844 -0.0067 0.0085 179.9995 -179.9874 0.0036 -0.005 -179.9959 179.986 -0.0049 -38.903 141.0662 141.6157 -38.4151 -178.7011 1.6637 0.7892 -178.846 -1.4561 178.9713 179.0484 -0.5241 179.3664 -0.6276 -0.9975 179.0085 -179.5112 0.3197 0.0663 179.8971 -179.8303 0.2735 0.1637 -179.7324 0.1188 -179.9862 -179.7119 0.1831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 12561 NPrTT= 65486 LenC2= 10019 LenP2D= 31836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.67D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00621 0.00781 0.00986 0.01052 0.01607 0.01623 0.01669 0.01717 0.01754 0.01790 0.01991 0.02016 0.02041 0.02051 0.02053 0.02065 0.02084 0.02099 0.02115 0.02121 0.02140 0.02189 0.02211 0.02597 0.04222 0.04861 0.09604 0.15180 0.15928 0.15968 0.16000 0.16000 0.16000 0.16002 0.16010 0.20546 0.22000 0.22073 0.22405 0.22679 0.23036 0.24525 0.24727 0.24822 0.24965 0.24999 0.25000 0.25000 0.25001 0.25030 0.25124 0.25557 0.29128 0.31182 0.31997 0.32944 0.33612 0.33692 0.34056 0.34503 0.34572 0.34588 0.34620 0.34651 0.34700 0.34941 0.35204 0.38740 0.40433 0.40854 0.41432 0.41667 0.42748 0.44764 0.44997 0.45562 0.46032 0.46736 0.47630 0.49028 0.60052 0.70619 0.78787 0.95617 1.01716 1.07132 RFO step: Lambda=-8.57300655D-07. 1 2 3 0.00267519 0.00000548 0.00000000 0.00000329 0.00000244 0.00000244 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.43848 2.35079 2.37167 2.44153 2.43502 2.61189 2.76105 2.73517 2.49302 2.80905 2.67690 2.81954 2.65179 2.81816 2.65227 2.68130 2.06804 2.68089 2.06796 2.68083 2.06933 2.06933 2.78462 2.68821 2.68880 2.07192 2.65095 2.06711 2.66526 2.67360 2.65643 2.06554 2.06451 2.05641 2.28249 1.94428 2.10323 2.16871 2.05268 2.06180 1.90720 2.11836 2.25763 1.90816 2.12078 2.25425 2.18895 2.26488 1.82935 2.19204 2.25536 1.83579 2.05204 2.10687 2.12427 2.05099 2.10801 2.12418 2.11226 2.08812 2.08280 2.11193 2.08818 2.08307 2.10872 2.12707 2.04740 2.04942 2.16733 2.06643 2.09168 2.07824 2.11327 2.10063 2.04430 2.13826 2.07727 2.06951 2.13640 2.08712 2.09096 2.10510 2.06551 2.09209 2.12558 3.13385 -0.00561 -0.00068 -3.13889 3.13917 0.00096 -0.00430 3.13994 3.13932 0.00037 3.14136 -0.00072 3.14077 -0.00073 -0.00094 3.14073 0.00232 -3.14047 -3.13917 0.00122 -3.14002 -0.00201 0.00146 3.13947 -0.00056 3.14138 3.14116 -0.00009 -3.14049 -0.00167 0.00243 3.14125 -0.00090 3.14148 3.13923 -0.00158 -0.00036 3.14148 3.14088 -0.00047 -0.00003 -3.14128 3.14078 -0.00047 0.00066 -3.14127 -3.14118 0.00008 -0.01937 3.12268 3.12211 -0.01903 3.14125 -0.00024 -0.00023 3.14146 -0.00074 -3.14074 3.14074 0.00074 3.14140 -0.00028 -0.00029 3.14122 -3.14079 0.00061 -0.00074 3.14066 -3.14139 0.00029 0.00029 -3.14122 0.00021 -3.14147 -3.14119 0.00031 -0.00006 0.00016 0.00012 0.00006 0.00002 -0.00022 0.00001 -0.00001 -0.00006 0.00014 -0.00001 -0.00004 0.00003 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00007 0.00003 0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00001 -0.00001 0.00009 -0.00009 0.00000 -0.00010 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00006 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00004 0.00007 -0.00002 0.00008 -0.00002 0.00008 -0.00002 0.00008 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00005 -0.00003 -0.00005 0.00005 -0.00007 0.00003 0.00002 0.00000 0.00004 0.00002 -0.00005 0.00005 -0.00007 0.00003 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00040 0.00008 0.00007 0.00010 0.00015 0.00014 -0.00015 -0.00028 0.00005 -0.00047 0.00016 0.00007 0.00002 0.00003 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00009 0.00013 -0.00003 0.00004 0.00011 -0.00001 -0.00011 0.00005 0.00007 -0.00006 -0.00001 0.00017 -0.00033 0.00016 -0.00097 -0.00024 0.00017 0.00007 -0.00004 -0.00005 0.00009 -0.00007 0.00002 0.00005 0.00017 -0.00013 -0.00007 -0.00008 0.00005 0.00000 0.00000 -0.00009 0.00009 -0.00002 -0.00011 0.00014 0.00004 0.00011 -0.00016 0.00002 0.00014 -0.00016 0.00017 0.00003 -0.00020 0.00005 -0.00012 0.00002 0.00013 0.00004 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0.00000 -0.00023 0.00004 0.00009 -0.00004 0.00000 0.00026 -0.00025 0.00100 0.00050 -0.00031 -0.00019 0.00004 0.00009 -0.00013 0.00011 -0.00002 -0.00009 -0.00021 0.00012 0.00011 0.00001 0.00000 0.00000 -0.00003 0.00010 -0.00007 -0.00001 0.00017 -0.00016 -0.00004 -0.00016 0.00020 0.00001 -0.00022 0.00021 -0.00046 0.00007 0.00039 -0.00010 0.00000 0.00010 -0.00046 0.00012 0.00034 -0.00008 0.00043 -0.00035 -0.00027 -0.00025 0.00051 0.00019 -0.00021 0.00002 -0.00028 0.00031 -0.00003 -0.00158 -0.00297 0.00252 -0.00107 0.00365 0.00007 0.00461 0.00027 0.00329 -0.00105 0.00320 -0.00095 0.00065 0.00054 0.00123 0.00111 -0.00171 -0.00097 -0.00129 -0.00056 -0.00278 0.00102 -0.00324 0.00056 0.00035 -0.00011 0.00086 0.00040 -0.00286 0.00169 -0.00367 0.00088 0.00036 -0.00020 0.00126 0.00070 0.00001 -0.00025 0.00048 0.00022 0.00000 -0.00027 0.00057 0.00030 -0.00019 0.00008 0.00007 0.00034 -0.00180 0.00210 -0.00207 0.00183 -0.00001 0.00007 0.00025 0.00032 0.00005 0.00004 -0.00021 -0.00022 -0.00018 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-0.00151 -0.00174 -0.00089 -0.00399 0.00152 -0.00468 0.00084 0.00058 -0.00008 0.00134 0.00068 -0.00397 0.00222 -0.00491 0.00129 0.00060 -0.00010 0.00163 0.00094 -0.00004 -0.00031 0.00063 0.00036 -0.00005 -0.00033 0.00064 0.00037 -0.00022 0.00005 0.00004 0.00032 -0.00444 -0.00225 -0.00428 -0.00210 0.00033 0.00052 0.00018 0.00037 -0.00041 -0.00034 -0.00026 -0.00020 -0.00025 -0.00002 -0.00045 -0.00021 0.00011 0.00009 0.00004 0.00002 0.00009 0.00003 -0.00014 -0.00021 0.00013 0.00020 0.00015 0.00022 3.43843 2.35107 2.37191 2.44174 2.43522 2.61168 2.76102 2.73519 2.49298 2.80942 2.67680 2.81934 2.65187 2.81797 2.65237 2.68122 2.06802 2.68081 2.06794 2.68093 2.06932 2.06933 2.78487 2.68821 2.68891 2.07189 2.65089 2.06707 2.66515 2.67342 2.65654 2.06557 2.06446 2.05657 2.28242 1.94419 2.10326 2.16896 2.05254 2.06168 1.90720 2.11840 2.25759 1.90819 2.12078 2.25421 2.18891 2.26487 1.82940 2.19197 2.25541 1.83580 2.05200 2.10688 2.12430 2.05096 2.10807 2.12416 2.11227 2.08807 2.08284 2.11196 2.08810 2.08312 2.10843 2.12716 2.04759 2.04939 2.16722 2.06657 2.09135 2.07840 2.11343 2.10054 2.04449 2.13815 2.07710 2.06934 2.13674 2.08717 2.09087 2.10515 2.06536 2.09227 2.12556 3.13254 -0.00763 0.00384 -3.13957 -3.13891 0.00086 0.00102 3.13935 -3.13922 -0.00089 -3.14043 -0.00164 3.14062 -0.00112 -0.00109 3.14036 -0.00003 3.14121 -3.14090 0.00034 3.13917 -0.00049 -0.00322 3.14030 0.00002 3.14130 -3.14069 0.00059 3.13873 0.00055 -0.00248 -3.14065 -0.00030 3.14138 3.14086 -0.00064 -0.00040 3.14117 3.14151 -0.00011 -0.00008 3.14158 3.14142 -0.00011 0.00044 -3.14122 -3.14113 0.00040 -0.02381 3.12043 3.11782 -0.02113 3.14158 0.00028 -0.00005 -3.14135 -0.00115 -3.14108 3.14048 0.00054 3.14115 -0.00030 -0.00074 3.14100 -3.14068 0.00070 -0.00070 3.14068 -3.14130 0.00031 0.00015 -3.14143 0.00034 -3.14127 -3.14104 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000040 0.009184 0.002675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.625300e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 23 20 11 12 8 8 7 11 12 18 21 10 11 13 12 14 15 24 16 25 16 26 27 18 19 20 28 21 29 22 23 23 31 30 1.8196 1.244 1.255 1.292 1.2886 1.3822 1.4611 1.4474 1.3192 1.4865 1.4166 1.492 1.4033 1.4913 1.4035 1.4189 1.0944 1.4187 1.0943 1.4186 1.095 1.095 1.4736 1.4225 1.4229 1.0964 1.4028 1.0939 1.4104 1.4148 1.4057 1.093 1.0925 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 7 11 6 4 4 5 10 10 11 9 9 12 2 2 6 3 3 6 9 9 15 10 10 16 13 13 16 14 14 15 18 18 19 7 7 17 17 17 21 1 1 17 8 8 19 20 20 23 21 21 22 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 18 5 21 21 11 13 13 12 14 14 6 9 9 6 10 10 15 24 24 16 25 25 16 26 26 15 27 27 19 20 20 17 28 28 21 29 29 17 22 22 19 23 23 23 31 31 22 30 30 117.8234 130.7773 111.3993 120.506 124.2578 117.6097 118.1325 109.2744 121.373 129.3527 109.3292 121.5116 129.1591 125.4176 129.7679 104.8142 125.5944 129.2226 105.1828 117.5733 120.7148 121.7118 117.5133 120.7801 121.7065 121.0238 119.6406 119.3356 121.0049 119.6439 119.3512 120.8208 121.8719 117.3073 117.4234 124.1788 118.3978 119.8443 119.0742 121.0815 120.3573 117.1295 122.5131 119.019 118.5744 122.4066 119.5834 119.8032 120.6134 118.3452 119.8682 121.7866 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 12 7 7 12 12 7 7 11 11 6 6 4 4 5 5 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 24 24 10 10 25 25 13 13 26 26 19 19 20 20 18 18 20 20 18 18 19 19 17 17 29 29 1 1 17 17 8 8 19 19 20 20 31 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 11 11 11 11 12 12 12 12 18 18 21 21 21 21 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 18 2 9 2 9 3 10 3 10 17 28 19 23 19 23 12 14 12 14 2 6 2 6 15 24 15 24 3 6 3 6 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 7 28 7 28 21 29 21 29 1 22 1 22 8 23 8 23 23 31 23 31 22 30 22 30 21 30 21 179.5562 -0.3214 -0.039 -179.8453 -180.1385 0.0552 -0.2462 179.9052 -180.13 0.0214 -180.0136 -0.0412 179.9531 -0.042 -0.0541 179.9508 0.1331 180.0642 -179.8611 0.07 180.09 -0.1154 0.0837 179.8782 -0.0321 179.9879 -180.0251 -0.0051 180.0634 -0.0956 0.1392 -180.0198 -0.0513 179.9933 179.8648 -0.0906 -0.0206 179.9934 179.9592 -0.0267 -0.0015 180.018 179.9534 -0.0271 0.0379 -179.9816 -179.9761 0.0044 -1.1096 178.9164 178.8837 -1.0904 179.9806 -0.0139 -0.0129 -180.0075 -0.0424 -179.9512 179.9511 0.0423 179.9891 -0.016 -0.0164 179.9784 -179.954 0.0352 -0.0425 179.9467 -179.9885 0.0164 0.0166 -179.9785 0.0121 -179.9929 -179.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6311999999998 AuxInfo=1/0/N:15,16,13,14,23,22,19,18,17,21,9,10,20,11,12,1,7,6,8,2,3,4,5/E:(1,2)(3,4)(11,12)(14,15)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1,23.1/rA:31ClO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s5;;s9;s2s6s9;s3s6s10;s9;s10;s13;s14s15;;s7s17;s17;s1s17;s8s19;s20;s21s22;s13;s14;s15;s16;s18;s19;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.816030 0.000000 4.561200 4.669094 0.000000 6.603532 7.875468 8.878316 0.000000 6.622644 6.189377 7.713914 2.163677 0.000000 5.003784 2.377356 2.354905 7.695345 6.262749 0.000000 4.144468 2.829787 2.999492 6.384240 5.097746 1.363598 0.000000 5.961543 6.733506 7.779381 1.220387 1.218292 6.530612 5.244593 0.000000 7.168615 2.453183 3.557605 9.730135 8.079630 2.338616 3.633533 8.543722 0.000000 6.608390 3.561528 2.459231 9.997185 8.476838 2.339161 3.682403 8.817616 1.421616 0.000000 6.336522 1.192888 3.581331 8.298162 6.671996 1.476683 2.441469 7.124449 1.500337 2.396855 0.000000 5.181577 3.577427 1.201820 8.820347 7.463652 1.459585 2.551940 7.669631 2.381562 1.495627 2.436961 0.000000 8.512582 3.147920 4.824043 10.839025 9.099337 3.693935 4.940258 9.654956 1.379289 2.439666 2.595858 3.693573 0.000000 7.548182 4.824494 3.165126 11.314985 9.796459 3.694324 5.011740 10.135919 2.440937 1.379349 3.707332 2.598922 2.850666 0.000000 9.270327 4.533515 5.210753 12.087528 10.360364 4.671990 6.005136 10.893096 2.392196 2.773785 3.837744 4.251550 1.415101 2.442210 0.000000 8.853647 5.203097 4.548610 12.298493 10.665986 4.672269 6.034068 11.104223 2.775125 2.391654 4.259798 3.836361 2.442568 1.414974 1.390177 0.000000 2.704641 4.994297 4.308144 4.731911 4.140189 3.656238 2.370694 3.775460 5.982960 5.826150 4.801228 4.450295 7.307245 7.047806 8.327252 8.217582 0.000000 3.008258 4.132870 2.884654 6.059701 5.100177 2.330890 1.303337 4.998733 4.664207 4.376813 3.657436 2.976173 6.024730 5.574914 6.952535 6.767182 1.477296 0.000000 3.998215 5.006621 5.323924 3.571110 2.738549 4.232831 2.902688 2.488568 6.428296 6.513252 5.094641 5.269203 7.664138 7.805873 8.805435 8.866051 1.403426 2.510504 0.000000 1.716622 6.219461 4.977490 4.922879 4.932697 4.760423 3.570404 4.245091 7.077646 6.779616 5.977855 5.345959 8.419403 7.911487 9.368362 9.150022 1.407362 2.501798 2.415459 0.000000 4.480030 6.234131 6.627297 2.311059 2.314323 5.615933 4.269666 1.481559 7.800423 7.906298 6.431674 6.643393 9.014176 9.196443 10.183521 10.262790 2.422206 3.786579 1.401524 2.763545 0.000000 2.681456 7.250365 6.363193 4.119972 4.725085 6.033156 4.761830 3.764150 8.349275 8.133828 7.158420 6.713614 9.668572 9.292121 10.677699 10.513534 2.454272 3.799126 2.817978 1.399142 2.412866 0.000000 3.978494 7.260154 7.083739 2.727726 3.573116 6.396474 5.046761 2.488012 8.671255 8.634579 7.357455 7.277230 9.938730 9.873594 11.051008 11.022594 2.827554 4.304500 2.449661 2.410744 1.404622 1.393695 0.000000 9.097739 3.020467 5.716555 10.855953 9.063086 4.240293 5.336922 9.693640 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22403 0.97458 1.00944 1.09148 0.92412 1.80010 1.78922 1.79953 0.22684 0.22783 0.22747 0.89741 0.75806 0.88356 0.85028 0.64004 0.88913 1.13247 0.85915 0.98179 0.82601 1.29579 1.02591 1.07933 0.36924 0.30522 0.23578 1.13244 0.85919 0.97517 0.83783 1.29899 1.02306 1.08774 0.39328 0.30876 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0.51535 0.94084 0.78941 0.88137 0.11668 0.16156 0.05754 1.17430 0.81382 0.75481 0.40249 0.91620 0.89789 0.81185 -0.14561 -0.32163 0.12900 1.17432 0.81405 0.76211 0.55970 0.90130 0.81073 0.89702 0.00770 0.22715 0.18402 1.17436 0.81391 0.75506 0.59039 0.92222 0.93956 0.75808 0.15605 0.19687 0.18150 1.17437 0.81378 0.74893 0.70715 0.93778 0.83810 0.82095 0.15806 0.00232 0.21941 1.17435 0.81393 0.76742 0.34845 0.92222 0.82935 0.84017 -0.20197 -0.06550 0.20029 1.17434 0.81406 0.75306 0.50735 0.90465 0.93284 0.79558 -0.04168 0.12741 0.19610 1.17437 0.81404 0.75647 0.55752 0.96524 0.89038 0.76662 0.16500 0.07939 0.19783 0.51187 0.21557 0.51228 0.21721 0.51529 0.23942 0.51533 0.23961 0.49981 0.20761 0.49921 0.18803 0.50478 0.20533 0.51080 0.22580 6.2061 2.9843 -2.4164 7.2980 -107.7002 -144.0759 -143.1636 -20.7474 8.4884 5.4054 23.9463 -12.4293 -11.5170 -20.7474 8.4884 5.4054 362.9591 -74.9661 4.1986 31.9444 53.7709 -42.4887 28.6793 -30.8168 -8.1349 -27.3990 -10389.6256 -1889.9295 -964.1608 -503.8895 340.5177 92.7786 483.9042 59.9163 476.1554 -2341.4919 -2045.1685 -483.1843 140.5134 96.7319 53.4704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6311999999998 AuxInfo=1/0/N:15,16,13,14,23,22,19,18,17,21,9,10,20,11,12,1,7,6,8,2,3,4,5/E:(1,2)(3,4)(11,12)(14,15)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1,23.1/rA:31ClO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s5;;s9;s2s6s9;s3s6s10;s9;s10;s13;s14s15;;s7s17;s17;s1s17;s8s19;s20;s21s22;s13;s14;s15;s16;s18;s19;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.288405 0.000000 4.507468 4.748089 0.000000 6.761910 7.716653 9.085854 0.000000 6.795453 5.649184 7.911403 2.281219 0.000000 5.275769 2.406022 2.405124 7.718527 6.118379 0.000000 4.455576 2.834814 3.080698 6.372595 4.907222 1.382154 0.000000 6.078974 6.435369 7.931431 1.292003 1.288556 6.456160 5.127137 0.000000 7.483740 2.479567 3.593699 9.708829 7.839648 2.340023 3.645514 8.419006 0.000000 6.794997 3.584902 2.483163 10.052759 8.399851 2.334424 3.700127 8.788198 1.416557 0.000000 6.698156 1.243987 3.608048 8.239678 6.347820 1.461083 2.435211 6.948189 1.492035 2.372369 0.000000 5.310176 3.594562 1.255033 8.913036 7.466091 1.447387 2.572631 7.685797 2.372570 1.491304 2.402684 0.000000 8.885696 3.180200 4.877954 10.801341 8.807602 3.718912 4.971530 9.510159 1.403266 2.458764 2.617355 3.709614 0.000000 7.677404 4.872843 3.173316 11.422153 9.800808 3.711489 5.052300 10.165683 2.460653 1.403519 3.710707 2.614824 2.880687 0.000000 9.580393 4.569418 5.252286 12.093072 10.156496 4.695871 6.041344 10.801364 2.413639 2.797930 3.853820 4.271142 1.418883 2.469518 0.000000 9.051487 5.252923 4.563834 12.370852 10.595152 4.693075 6.074334 11.091548 2.799729 2.412901 4.273178 3.851459 2.469939 1.418664 1.418634 0.000000 2.819965 5.026002 4.358496 4.823142 4.198418 3.678518 2.387979 3.799893 6.006554 5.845010 4.817081 4.468758 7.353613 7.083015 8.373496 8.257889 0.000000 3.136746 4.153716 2.947589 6.140867 5.124909 2.345632 1.319247 5.008229 4.681420 4.395800 3.656861 2.997442 6.064510 5.612248 6.995211 6.806859 1.473559 0.000000 4.123399 4.837396 5.450960 3.643334 2.776034 4.190286 2.810550 2.490116 6.366068 6.508567 4.988150 5.292232 7.605156 7.845661 8.779614 8.883284 1.422539 2.518528 0.000000 1.819564 6.426204 4.989080 4.990381 5.000440 4.875030 3.699115 4.260286 7.212793 6.861414 6.128879 5.402768 8.592477 7.984852 9.517535 9.253333 1.422851 2.531806 2.430073 0.000000 4.592654 6.100626 6.745114 2.378873 2.382498 5.593022 4.212763 1.486483 7.754968 7.909035 6.354825 6.670428 8.970969 9.239414 10.168310 10.286064 2.444935 3.798784 1.402824 2.773807 0.000000 2.764146 7.436356 6.399123 4.168683 4.803629 6.141224 4.872058 3.777145 8.478030 8.218063 7.299208 6.777500 9.834221 9.373634 10.824348 10.621253 2.484144 3.835732 2.834520 1.410393 2.422035 0.000000 4.084735 7.306279 7.176983 2.763682 3.651821 6.453697 5.089183 2.494619 8.726991 8.691361 7.406554 7.336470 10.013872 9.949553 11.129796 11.101410 2.869244 4.342798 2.469194 2.433692 1.414808 1.405721 0.000000 9.524340 3.034063 5.768715 10.746849 8.641520 4.255704 5.350902 9.468053 2.176126 3.451395 2.916096 4.546733 1.094360 3.974990 2.200743 3.469208 7.728140 6.556461 7.783162 9.044165 9.095910 10.206654 10.239892 0.000000 7.449297 5.761129 3.020802 11.822354 10.353509 4.244084 5.482202 10.598895 3.453172 2.177010 4.547242 2.913286 3.974946 1.094318 3.468797 2.200454 7.269555 5.804436 8.192267 8.004237 9.556873 9.412933 10.128735 5.069205 0.000000 10.673598 5.332094 6.341104 12.980589 10.975728 5.734219 7.056208 11.689374 3.410699 3.892832 4.777128 5.365172 2.179259 3.453327 1.095042 2.175729 9.411103 8.053953 9.752500 10.581776 11.129050 11.873948 12.134496 2.535777 4.365681 0.000000 9.829236 6.342164 5.323371 13.432395 11.681332 5.730114 7.105688 12.157218 3.894629 3.410230 5.367186 4.774568 3.453806 2.179100 2.175900 1.095044 9.229820 7.765193 9.915922 10.161722 11.317418 11.547182 12.088619 4.366162 2.535506 2.491869 0.000000 2.653684 4.840808 2.240596 7.034375 6.180220 2.652035 2.137216 5.967577 4.831146 4.220342 4.101927 2.730752 6.233712 5.254394 6.973292 6.564096 2.215910 1.096414 3.492568 2.757181 4.658594 4.164761 4.957096 6.880781 5.248319 8.061477 7.433421 0.000000 4.993934 3.925669 5.452283 3.994004 2.459380 3.756680 2.471535 2.713031 5.724810 6.082759 4.272500 5.043400 6.869220 7.467823 8.122545 8.378735 2.175425 2.726692 1.093866 3.424244 2.179185 3.928377 3.460093 6.935067 7.949482 9.042848 9.444407 3.813497 0.000000 4.952125 8.256373 8.263128 2.419681 3.973655 7.523028 6.151054 2.693761 9.776914 9.775133 8.429669 8.427467 11.044170 11.039821 12.185197 12.183310 3.961365 5.434910 3.448491 3.437109 2.175941 2.188037 1.092490 11.228176 11.220421 13.178760 13.175578 6.037179 4.348499 0.000000 2.863100 8.472343 7.023146 4.839033 5.779677 7.043627 5.832920 4.667216 9.382600 9.015025 8.268013 7.543826 10.758611 10.098182 11.687819 11.393992 3.464840 4.702836 3.927384 2.171721 3.422914 1.093037 2.176164 11.183270 10.040997 12.753243 12.277192 4.843935 5.021248 2.537848 0.000000 0.4396228 0.1109351 0.0885870 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= 240 240 240 240 240 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 65486 LenC2= 9989 LenP2D= 31676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.72D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1499.58890759990 -1499.26638666236 0.322520937537 -1499.94137449107 -0.674987828707 -1500.02988858048 -0.088514089407 -1500.08810652085 -0.058217940377 -1500.10505829373 -0.016951772877 -1500.10690221689 -0.001843923165 -1500.10702444822 -0.000122231323 -1500.10703645290 -0.000012004678 -1500.10704313994 -0.000006687049 -1500.10711949791 -0.000076357968 -1500.10712258468 -0.000003086763 -1500.10711432993 0.000008254746 -1500.10712475140 -0.000010421470 -1500.10712559633 -0.000000844928 -1500.10712560500 -0.000000008677 -1500.10712560578 -0.000000000776 -1500.10712560579 -0.000000000015 -1500.10712560581 -0.000000000015 -1500.10712561 19 1.495514696825e+03 -7.210473086424e+03 2.370585480059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215208 IEndB= 215208 NGot= 402653184 MDV= 402519387 LenX= 402519387 LenY= 402454430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44166363e+00 1.17409795e+00 -9.50672018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.020014962 0.040479643 -0.016928277 -0.028194807 -0.034927159 0.063751458 -0.021448079 0.039696048 -0.063779689 -0.094875670 0.008037266 0.016874210 0.056056611 -0.078729033 0.014061835 0.014488108 -0.002193847 -0.000375040 -0.001474584 -0.007242945 0.008555969 0.031737196 0.058371105 -0.025692954 -0.015786419 0.005610082 -0.006669838 -0.017367616 -0.003992826 0.009982120 0.026779312 0.037996914 -0.068964513 0.020914511 -0.040130603 0.063890171 0.010735173 -0.006650920 0.009448327 0.010944523 0.004921994 -0.010183901 0.004713343 -0.009259375 0.014866286 0.005495717 0.008347371 -0.015137086 0.008463670 -0.002375583 -0.000049038 -0.010158757 0.008015926 -0.011347807 0.000972971 -0.012817058 0.006299150 -0.015929375 -0.023686303 0.007079208 0.006305554 0.007541731 -0.002855496 -0.005469473 0.004652510 -0.000890093 -0.014018031 -0.003621127 0.003552146 -0.001002489 -0.000926524 0.001726582 -0.000614892 0.001167951 -0.001858917 0.002290152 -0.000355463 0.000220729 0.002286054 0.000000738 -0.000395283 0.003335745 -0.002172221 0.006708917 -0.001844667 0.004207038 -0.001510522 0.002414921 -0.000853024 -0.000170944 0.000236334 0.000887692 -0.000207709 0.094875670 0.024471569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1500.13674095327 -1500.13819766517 -0.001456711900 -1500.13818757719 0.000010087976 -1500.13820180381 -0.000014226621 -1500.13819982586 0.000001977952 -1500.13820569756 -0.000005871695 -1500.13832328646 -0.000117588903 -1500.13832818624 -0.000004899775 -1500.13832684299 0.000001343247 -1500.13832818764 -0.000001344648 -1500.13832828515 -0.000000097518 -1500.13832828633 -0.000000001175 -1500.13832828661 -0.000000000282 -1500.13832828662 -0.000000000010 -1500.13832828661 0.000000000010 -1500.13832829 15 1.494190231865e+03 -7.165281530625e+03 2.348849385919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215208 IEndB= 215208 NGot= 402653184 MDV= 402519387 LenX= 402519387 LenY= 402454430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732912 -18.805911 -18.805500 -18.795870 -18.790355 -14.216704 -14.107077 -14.071283 -10.051296 -10.045789 -10.004727 -9.987731 -9.970583 -9.966699 -9.960874 -9.959823 -9.954613 -9.954017 -9.953585 -9.953403 -9.952308 -9.951991 -9.950350 -9.211860 -7.037638 -7.024029 -7.023360 -1.115547 -1.018534 -0.993571 -0.960300 -0.953139 -0.861861 -0.847044 -0.811381 -0.805246 -0.752922 -0.735343 -0.726802 -0.718474 -0.656655 -0.643626 -0.637718 -0.607106 -0.584360 -0.573168 -0.544980 -0.529224 -0.506180 -0.500766 -0.487091 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97490 1.00983 1.09258 0.92959 1.80090 1.79127 1.79509 0.22711 0.22827 0.22807 0.90319 0.77656 0.82398 0.89681 0.74193 0.82016 1.13257 0.85907 0.98503 0.85001 1.29308 1.04887 1.01789 0.38548 0.28224 0.29521 1.13255 0.85911 0.97894 0.86176 1.30922 1.03267 1.02457 0.42135 0.27976 0.31150 1.13276 0.85882 0.99167 0.92986 0.87298 1.24918 1.16274 0.18356 0.42219 0.40054 1.13277 0.85880 0.99331 0.92966 1.18088 1.04371 1.05845 0.34352 0.30795 0.34072 1.15930 0.83087 0.83098 0.74902 0.91294 1.04989 1.07949 0.14002 0.26016 0.31673 1.15987 0.83009 0.89816 0.78377 0.83466 1.04751 0.98942 -0.02340 0.20918 0.24025 1.15967 0.83047 0.89490 0.64695 0.95271 0.98078 0.97470 0.07237 0.21250 0.25585 1.17430 0.81377 0.75140 0.49388 0.91097 0.87126 0.84321 -0.03887 -0.03478 0.05287 1.17430 0.81377 0.75097 0.50119 0.91296 0.86846 0.84521 -0.05135 -0.03730 0.04837 1.17454 0.81389 0.79264 0.22959 0.90750 0.79660 0.77917 0.15244 0.11330 0.12574 1.17454 0.81384 0.79286 0.22559 0.89983 0.80521 0.78032 0.09353 0.10582 0.12659 1.17439 0.81402 0.75617 0.56244 0.91100 0.87040 0.82631 0.03972 0.18902 0.19635 1.17439 0.81403 0.75608 0.55855 0.91014 0.87120 0.82691 0.03821 0.19188 0.19785 1.17444 0.81415 0.76054 0.52712 0.93712 0.84683 0.80917 0.09622 0.10156 0.13839 1.17444 0.81415 0.76031 0.52718 0.94105 0.84292 0.80940 0.11705 0.08276 0.13784 1.17434 0.81384 0.75373 0.44251 0.91305 0.86330 0.83593 -0.15270 -0.19793 -0.02868 1.17434 0.81403 0.76488 0.56973 0.90494 0.86525 0.82945 0.00318 0.20055 0.20811 1.17436 0.81391 0.75502 0.61199 0.93048 0.87357 0.81084 0.12860 0.19555 0.18898 1.17451 0.81379 0.74468 0.75566 0.93268 0.79578 0.79597 0.15006 0.06608 0.13979 1.17438 0.81394 0.76659 0.36195 0.93133 0.82109 0.82545 -0.22686 0.01701 0.10797 1.17437 0.81408 0.75436 0.52192 0.90523 0.88130 0.83447 -0.03290 0.14905 0.17114 1.17439 0.81404 0.75803 0.56294 0.96815 0.84131 0.80126 0.16059 0.12550 0.16131 0.50992 0.21652 0.51018 0.21802 0.51352 0.24257 0.51356 0.24274 0.50137 0.19493 0.49865 0.16004 0.50490 0.19960 0.50941 0.22383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H -0.008084 -0.149448 -0.211428 -0.204302 -0.189787 -0.329405 0.030476 0.019099 0.161980 0.173432 0.114600 0.181875 -0.339814 -0.339235 -0.205537 -0.207104 0.582613 -0.334474 -0.483296 -0.368998 0.407151 -0.173028 -0.367528 0.273561 0.271799 0.243913 0.243694 0.303706 0.341310 0.295499 0.266760 0.00000 2.38684576e+00 1.16479380e+00 -1.04428213e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0668 2.9606 -2.6543 7.2537 -104.1544 -146.3415 -145.4895 -18.9787 13.6543 7.9879 27.8407 -14.3463 -13.4944 -18.9787 13.6543 7.9879 361.6862 -85.8848 18.2884 36.1487 42.7210 -64.2062 34.8749 -19.1881 -5.4089 -33.1759 -10229.4921 -1855.1502 -1169.6649 -344.0535 533.6760 226.7264 667.5577 121.9344 667.0861 -2256.4185 -2236.8668 -528.8901 192.4340 122.5247 35.3335 0 -1500.1383283 4.53E-9 9.4E-5 20.6989061,-10.666148,-10.0327581,-14.1102219,10.151606,5.9387954 C01 [X(C15H8Cl1N3O4)] 2.3868458 1.1647938 -1.0442821 @ -0.000021814 -0.000045320 0.000039794 -0.000078958 -0.000198157 -0.000018375 -0.000070242 0.000177071 0.000061187 -0.000057784 0.000020116 -0.000009582 0.000031338 0.000002050 -0.000000936 -0.000228379 0.000000985 0.000087488 0.000168428 0.000023364 -0.000092245 -0.000032551 -0.000126950 0.000085564 -0.000061001 -0.000030429 -0.000106607 -0.000075239 0.000039876 0.000118099 0.000161038 0.000351534 0.000200460 0.000087479 -0.000342972 -0.000285435 0.000028744 -0.000050125 -0.000020577 0.000036857 0.000044727 0.000013972 -0.000008949 -0.000009689 0.000020969 -0.000007821 0.000005584 -0.000022762 -0.000084711 0.000022461 0.000015421 0.000099975 -0.000055102 0.000004939 0.000001740 -0.000106882 0.000067861 -0.000015613 0.000128467 -0.000080533 0.000093407 0.000213370 -0.000165048 0.000051304 -0.000019218 0.000008668 -0.000050359 -0.000082871 0.000084786 0.000002147 0.000003230 -0.000006258 0.000006214 -0.000003829 0.000005648 -0.000004030 -0.000001453 0.000005387 -0.000004832 0.000001081 -0.000011333 0.000014917 0.000005284 0.000017138 0.000001511 0.000015688 -0.000002478 0.000012615 0.000006861 -0.000012286 0.000004568 0.000011251 -0.000002926 321.6311999999998 AuxInfo=1/0/N:15,16,13,14,23,22,19,18,17,21,9,10,20,11,12,1,7,6,8,2,3,4,5/E:(1,2)(3,4)(11,12)(14,15)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1,23.1/rA:31ClO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s5;;s9;s2s6s9;s3s6s10;s9;s10;s13;s14s15;;s7s17;s17;s1s17;s8s19;s20;s21s22;s13;s14;s15;s16;s18;s19;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000282934 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H8ClN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6311999999998 0 1 AuxInfo=1/0/N:15,16,13,14,23,22,19,18,17,21,9,10,20,11,12,1,7,6,8,2,3,4,5/E:(1,2)(3,4)(11,12)(14,15)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1,23.1/rA:31ClO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s5;;s9;s2s6s9;s3s6s10;s9;s10;s13;s14s15;;s7s17;s17;s1s17;s8s19;s20;s21s22;s13;s14;s15;s16;s18;s19;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31973.inp" -scrdir="/scratch/" chk=000282934-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 000282934 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000361 0.000100 0.061630 0.025107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.887124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.1035646121 254 596 254 84 84 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6311999999998 AuxInfo=1/0/N:15,16,13,14,23,22,19,18,17,21,9,10,20,11,12,1,7,6,8,2,3,4,5/E:(1,2)(3,4)(11,12)(14,15)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1,23.1/rA:31ClO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s5;;s9;s2s6s9;s3s6s10;s9;s10;s13;s14s15;;s7s17;s17;s1s17;s8s19;s20;s21s22;s13;s14;s15;s16;s18;s19;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.288405 0.000000 4.507468 4.748089 0.000000 6.761910 7.716653 9.085854 0.000000 6.795452 5.649184 7.911403 2.281220 0.000000 5.275769 2.406023 2.405124 7.718527 6.118378 0.000000 4.455576 2.834814 3.080698 6.372595 4.907221 1.382154 0.000000 6.078974 6.435369 7.931431 1.292003 1.288557 6.456159 5.127137 0.000000 7.483741 2.479567 3.593699 9.708830 7.839649 2.340024 3.645515 8.419006 0.000000 6.794996 3.584902 2.483162 10.052760 8.399850 2.334424 3.700127 8.788197 1.416557 0.000000 6.698156 1.243987 3.608048 8.239678 6.347820 1.461083 2.435211 6.948189 1.492035 2.372369 0.000000 5.310177 3.594563 1.255033 8.913037 7.466091 1.447388 2.572632 7.685797 2.372570 1.491303 2.402684 0.000000 8.885696 3.180200 4.877953 10.801342 8.807601 3.718912 4.971530 9.510159 1.403266 2.458764 2.617355 3.709613 0.000000 7.677404 4.872844 3.173316 11.422153 9.800808 3.711490 5.052300 10.165683 2.460653 1.403520 3.710708 2.614824 2.880688 0.000000 9.580393 4.569418 5.252286 12.093072 10.156496 4.695871 6.041345 10.801364 2.413639 2.797930 3.853820 4.271142 1.418883 2.469518 0.000000 9.051487 5.252923 4.563834 12.370852 10.595152 4.693075 6.074334 11.091548 2.799728 2.412901 4.273178 3.851458 2.469939 1.418664 1.418634 0.000000 2.819965 5.026002 4.358496 4.823142 4.198417 3.678518 2.387979 3.799893 6.006554 5.845010 4.817080 4.468758 7.353613 7.083015 8.373496 8.257888 0.000000 3.136746 4.153716 2.947589 6.140868 5.124909 2.345631 1.319247 5.008229 4.681420 4.395799 3.656861 2.997442 6.064510 5.612247 6.995211 6.806859 1.473559 0.000000 4.123398 4.837396 5.450960 3.643335 2.776034 4.190286 2.810550 2.490116 6.366068 6.508566 4.988150 5.292232 7.605156 7.845661 8.779614 8.883284 1.422538 2.518528 0.000000 1.819564 6.426204 4.989081 4.990381 5.000440 4.875030 3.699115 4.260285 7.212794 6.861414 6.128879 5.402769 8.592477 7.984853 9.517536 9.253334 1.422852 2.531807 2.430072 0.000000 4.592654 6.100625 6.745114 2.378873 2.382497 5.593022 4.212763 1.486483 7.754968 7.909034 6.354824 6.670428 8.970968 9.239414 10.168309 10.286063 2.444934 3.798784 1.402823 2.773806 0.000000 2.764145 7.436356 6.399123 4.168683 4.803629 6.141224 4.872058 3.777145 8.478030 8.218062 7.299208 6.777500 9.834221 9.373633 10.824348 10.621252 2.484144 3.835732 2.834519 1.410392 2.422035 0.000000 4.084735 7.306279 7.176983 2.763681 3.651821 6.453697 5.089183 2.494619 8.726992 8.691361 7.406554 7.336471 10.013872 9.949554 11.129797 11.101410 2.869245 4.342799 2.469194 2.433692 1.414808 1.405722 0.000000 9.524340 3.034064 5.768715 10.746850 8.641520 4.255704 5.350903 9.468054 2.176126 3.451396 2.916096 4.546733 1.094360 3.974990 2.200743 3.469208 7.728140 6.556461 7.783162 9.044166 9.095910 10.206654 10.239892 0.000000 7.449297 5.761130 3.020802 11.822355 10.353509 4.244084 5.482203 10.598896 3.453172 2.177010 4.547243 2.913286 3.974946 1.094318 3.468797 2.200454 7.269556 5.804436 8.192267 8.004238 9.556874 9.412932 10.128736 5.069205 0.000000 10.673598 5.332095 6.341104 12.980589 10.975728 5.734220 7.056209 11.689374 3.410699 3.892833 4.777128 5.365172 2.179260 3.453327 1.095042 2.175729 9.411103 8.053953 9.752501 10.581777 11.129050 11.873947 12.134497 2.535777 4.365681 0.000000 9.829236 6.342164 5.323370 13.432395 11.681331 5.730114 7.105688 12.157217 3.894628 3.410230 5.367186 4.774567 3.453805 2.179100 2.175900 1.095044 9.229820 7.765193 9.915922 10.161722 11.317418 11.547181 12.088619 4.366162 2.535506 2.491869 0.000000 2.653684 4.840808 2.240596 7.034376 6.180220 2.652035 2.137215 5.967577 4.831146 4.220341 4.101927 2.730752 6.233712 5.254394 6.973292 6.564096 2.215910 1.096413 3.492568 2.757182 4.658594 4.164761 4.957097 6.880781 5.248319 8.061477 7.433421 0.000000 4.993934 3.925669 5.452283 3.994004 2.459380 3.756679 2.471535 2.713031 5.724811 6.082759 4.272500 5.043400 6.869220 7.467823 8.122545 8.378735 2.175425 2.726692 1.093866 3.424243 2.179185 3.928377 3.460093 6.935068 7.949482 9.042848 9.444407 3.813497 0.000000 4.952125 8.256373 8.263128 2.419681 3.973655 7.523028 6.151054 2.693761 9.776915 9.775133 8.429670 8.427467 11.044170 11.039821 12.185197 12.183310 3.961365 5.434910 3.448492 3.437109 2.175941 2.188038 1.092490 11.228177 11.220422 13.178761 13.175577 6.037180 4.348499 0.000000 2.863099 8.472343 7.023146 4.839033 5.779676 7.043627 5.832919 4.667216 9.382600 9.015024 8.268013 7.543826 10.758611 10.098182 11.687819 11.393991 3.464840 4.702836 3.927383 2.171720 3.422914 1.093037 2.176165 11.183270 10.040997 12.753243 12.277192 4.843935 5.021248 2.537848 0.000000 C15H8ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6311999999998 AuxInfo=1/0/N:15,16,13,14,23,22,19,18,17,21,9,10,20,11,12,1,7,6,8,2,3,4,5/E:(1,2)(3,4)(11,12)(14,15)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1,23.1/rA:31ClO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s5;;s9;s2s6s9;s3s6s10;s9;s10;s13;s14s15;;s7s17;s17;s1s17;s8s19;s20;s21s22;s13;s14;s15;s16;s18;s19;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396228 0.1109351 0.0885870 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= 12561 NPrTT= 65486 LenC2= 9989 LenP2D= 31676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.72D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 239 239 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1499.59746586892 -1499.08527989073 0.512185978189 -1499.92384483326 -0.838564942525 -1499.98103389190 -0.057189058643 -1500.10044534564 -0.119411453740 -1500.07029032276 0.030155022877 -1500.10991120664 -0.039620883879 -1500.13811205265 -0.028200846006 -1500.13810393500 0.000008117649 -1500.13824601230 -0.000142077302 -1500.13825584933 -0.000009837024 -1500.13834861501 -0.000092765681 -1500.13835125199 -0.000002636987 -1500.13834483237 0.000006419623 -1500.13835170072 -0.000006868350 -1500.13835416900 -0.000002468275 -1500.13835422630 -0.000000057304 -1500.13835422988 -0.000000003583 -1500.13835423002 -0.000000000134 -1500.13835423005 -0.000000000037 -1500.13835423004 0.000000000016 -1500.13835423 21 1.494190241375e+03 -7.165281590879e+03 2.348849430662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215620 IEndB= 215620 NGot= 402653184 MDV= 402518975 LenX= 402518975 LenY= 402454018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.49D-14 1.04D-09 XBig12= 1.20D+03 2.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.49D-14 1.04D-09 XBig12= 1.16D+03 1.10D+01. 93 vectors produced by pass 2 Test12= 1.49D-14 1.04D-09 XBig12= 2.71D+00 2.39D-01. 93 vectors produced by pass 3 Test12= 1.49D-14 1.04D-09 XBig12= 3.38D-03 6.51D-03. 90 vectors produced by pass 4 Test12= 1.49D-14 1.04D-09 XBig12= 9.01D-07 1.11D-04. 36 vectors produced by pass 5 Test12= 1.49D-14 1.04D-09 XBig12= 1.13D-10 1.00D-06. 2 vectors produced by pass 6 Test12= 1.49D-14 1.04D-09 XBig12= 1.60D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.81D-14 Solved reduced A of dimension 500 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.835 2.314 252.919 -0.246 0.627 74.671 750.382 27.011 645.053 -1.212 2.946 112.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3104.600S 2018-03-30T19:32:37.000+02:00 -100.73290 -18.80592 -18.80550 -18.79588 -18.79036 -14.21671 -14.10708 -14.07129 -10.05130 -10.04579 -10.00473 -9.98773 -9.97059 -9.96670 -9.96087 -9.95982 -9.95461 -9.95402 -9.95358 -9.95340 -9.95231 -9.95199 -9.95035 -9.21185 -7.03763 -7.02402 -7.02335 -1.11555 -1.01854 -0.99357 -0.96030 -0.95314 -0.86186 -0.84704 -0.81138 -0.80524 -0.75292 -0.73534 -0.72680 -0.71847 -0.65666 -0.64363 -0.63772 -0.60711 -0.58436 -0.57317 -0.54498 -0.52923 -0.50618 -0.50077 -0.48709 -0.47455 -0.46198 -0.45877 -0.45774 -0.45409 -0.43831 -0.43223 -0.42852 -0.42580 -0.42033 -0.40740 -0.39607 -0.39435 -0.37841 -0.37409 -0.37290 -0.36315 -0.35756 -0.35042 -0.34441 -0.32155 -0.29916 -0.29195 -0.28626 -0.27474 -0.27275 -0.27226 -0.26200 -0.25979 -0.25194 -0.24333 -0.23437 -0.23379 -0.14419 -0.14173 -0.12399 -0.08847 -0.06466 -0.04131 -0.03846 -0.03080 0.00569 0.05114 0.06076 0.07478 0.07679 0.08328 0.09371 0.09747 0.10645 0.11370 0.11804 0.12361 0.13428 0.13613 0.14916 0.15769 0.16308 0.16792 0.17545 0.19142 0.19994 0.20173 0.20961 0.21285 0.21946 0.22857 0.23654 0.24737 0.25048 0.25646 0.26103 0.26985 0.27320 0.27615 0.28402 0.28883 0.29702 0.30381 0.30473 0.30611 0.32384 0.32671 0.32899 0.33508 0.33852 0.34033 0.34270 0.35193 0.35560 0.36381 0.36764 0.36880 0.37704 0.38911 0.39303 0.39777 0.40123 0.40636 0.40977 0.42322 0.43054 0.43172 0.44366 0.45760 0.47947 0.48306 0.49262 0.50091 0.50918 0.51253 0.52932 0.53091 0.55358 0.55893 0.56318 0.56990 0.58106 0.58476 0.58861 0.59645 0.61159 0.62384 0.62488 0.64861 0.65810 0.66893 0.67606 0.68214 0.68316 0.68785 0.72620 0.73173 0.74505 0.75941 0.76169 0.76809 0.77691 0.79200 0.81214 0.82199 0.82937 0.86185 0.88806 0.89128 0.90385 0.90912 0.93351 0.95527 0.96805 0.97262 0.97564 1.00991 1.02014 1.06413 1.07445 1.08527 1.09346 1.12118 1.12871 1.14305 1.15119 1.17491 1.19858 1.24412 1.27715 1.29905 1.36619 1.40439 1.41652 1.42509 1.52055 1.54646 1.66291 1.70818 1.74855 5.85090 5.88537 5.90789 8.80812 22.21313 22.24502 22.44945 22.50000 22.52317 22.53602 22.54202 22.55432 22.58817 22.64315 22.65399 22.65598 22.66989 22.74404 22.75201 31.33672 31.41302 31.53105 41.44370 41.50552 41.52954 41.55222 217.71242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H -0.008046 -0.149405 -0.211386 -0.204298 -0.189766 -0.329415 0.030540 0.019114 0.161998 0.173262 0.114500 0.181861 -0.339668 -0.339268 -0.205546 -0.207077 0.582658 -0.334529 -0.483255 -0.369073 0.406874 -0.172957 -0.367395 0.273538 0.271833 0.243923 0.243691 0.303766 0.341292 0.295480 0.266759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O O N N N C C C C C C C C C C C C C C C -0.008046 -0.149405 -0.211386 -0.204298 -0.189766 -0.329415 0.030540 0.019114 0.161998 0.173262 0.114500 0.181861 -0.066130 -0.067435 0.038377 0.036614 0.582658 -0.030763 -0.141963 -0.369073 0.406874 0.093802 -0.071916 0.00000 -2.35153778e+00 1.61683855e+00 -6.24254197e-03 4.02835392e+02 2.31387506e+00 2.52918947e+02 -2.46366966e-01 6.27010572e-01 7.46705990e+01 -4.4167 -1.2217 0.0012 0.0021 0.0023 3.0207 15.2252 33.6271 40.8109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0930 33.6184 40.8087 51.1833 85.2908 104.1366 122.0031 133.4923 154.9166 161.6733 192.6476 210.3330 218.6428 248.4163 290.7073 299.7432 332.6270 341.2126 363.5739 413.3743 416.0076 450.9753 464.2678 500.2772 514.4504 520.5213 540.6645 546.2702 568.6432 629.8110 657.1580 685.1532 695.1866 698.4912 707.7475 719.4811 740.4872 773.3851 783.9988 795.3322 839.9551 860.5646 910.4407 931.4713 948.3421 971.3484 978.3101 981.6433 994.2390 1009.7755 1015.4008 1022.6796 1035.6700 1080.6851 1085.2568 1132.3379 1167.8383 1174.0513 1184.4324 1212.0256 1221.3806 1245.9987 1262.0658 1285.0197 1353.8228 1374.9998 1387.9243 1416.5284 1423.9545 1453.9598 1455.3930 1456.9558 1547.7120 1573.3080 1605.2339 1613.3169 1615.1913 1638.7601 1695.7792 3126.5050 3143.3088 3156.2004 3167.4479 3173.3429 3174.6006 3177.2500 3193.9667 9.4827 7.3561 9.7335 13.8049 9.0471 6.3235 10.2595 5.0245 15.5316 9.2253 4.9719 4.1021 9.2575 7.5964 5.9500 19.3009 10.0731 9.4639 5.5781 3.3139 9.0914 4.7672 3.6372 8.6852 7.8266 8.4923 6.1414 5.2325 11.2106 7.7188 4.8194 7.6583 7.4509 5.0552 3.8324 8.2611 4.0252 8.3710 4.8844 1.6200 1.4079 7.7591 1.3955 4.8889 8.5760 1.3977 1.4087 1.3548 1.5160 1.3541 2.2375 5.4338 5.7035 2.3637 2.0937 1.6110 1.4570 2.0530 1.9876 8.0169 2.6145 2.2017 2.2041 1.5000 2.2190 8.5502 4.1562 6.5551 4.1226 2.6493 2.7624 3.1832 7.0170 7.0753 8.3204 7.7185 7.4715 11.2128 12.8959 1.0917 1.0867 1.0907 1.0957 1.0905 1.0916 1.1005 1.0970 0.0013 0.0049 0.0096 0.0213 0.0388 0.0404 0.0900 0.0528 0.2196 0.1421 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