Gaussian 09 GINC-KIMIK2067 CBGUSER 000285027 EM64L-G09RevD.01 29-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 243.62689999999986 0 1 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14567.inp" -scrdir="/scratch/" chk=000285027.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 000285027 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 16 4 5 6 5 10 10 19 20 7 8 11 9 13 9 12 14 21 22 15 23 16 24 17 25 18 26 16 27 18 28 29 1.7244 1.4956 1.4466 1.3925 1.3084 1.4902 1.5572 1.1075 1.1075 1.4628 1.4286 1.4176 1.4161 1.4068 1.4682 1.4058 1.4098 1.1088 1.1088 1.387 1.087 1.3901 1.094 1.3918 1.0944 1.3923 1.0909 1.4025 1.0914 1.4022 1.0887 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 5 5 2 2 2 10 10 19 2 2 3 2 2 8 5 5 9 6 6 9 7 7 8 3 3 3 4 4 21 6 6 15 8 8 16 7 7 17 9 9 18 11 11 16 1 1 12 13 13 18 14 14 17 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 5 6 6 10 10 19 20 19 20 20 3 7 7 8 11 11 9 13 13 9 12 12 8 14 14 4 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 16 27 27 12 15 15 18 28 28 17 29 29 108.5642 127.2744 124.1614 109.3611 102.0383 110.649 110.6419 112.3984 112.3978 108.6203 113.194 117.3592 129.4469 118.1816 121.0712 120.7472 119.6475 119.6719 120.6806 120.3631 118.0292 121.6077 120.2871 118.1573 121.5556 106.8425 108.9636 108.963 112.2251 112.2265 107.5505 119.9219 120.2691 119.809 120.1973 119.8652 119.9375 120.0784 119.2667 120.6549 120.8352 119.6765 119.4883 119.1383 120.6649 120.1967 119.1789 118.855 121.9661 119.7285 120.1683 120.1032 120.52 119.7757 119.7042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 5 6 6 6 4 4 6 6 4 4 5 5 10 10 5 5 5 2 2 2 19 19 19 20 20 20 2 2 3 3 2 2 11 11 2 2 8 8 5 5 13 13 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 23 23 8 8 24 24 7 7 25 25 9 9 26 26 11 11 27 27 13 13 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 10 19 20 10 19 20 3 7 3 7 8 11 8 11 2 7 4 21 22 3 21 22 3 21 22 3 21 22 9 13 9 13 9 12 9 12 15 23 15 23 8 14 8 14 17 25 17 25 7 14 7 14 16 24 16 24 18 26 18 26 16 27 16 27 1 15 1 15 18 28 18 28 17 29 17 29 1 12 1 12 14 29 14 29 0.0127 -119.7709 119.7924 179.9552 60.1716 -60.2652 -0.0138 179.987 -179.9585 0.0423 -179.9694 0.0391 -0.0354 179.9732 0.0079 -179.993 0.0008 -121.459 121.462 -0.0084 119.3635 -119.3805 118.539 -122.0892 -0.8331 -118.5471 0.8248 122.0809 -0.023 179.9784 179.9779 -0.0207 0.0094 -179.99 -179.9992 0.0015 179.9902 -0.0091 -0.001 179.9997 -0.0002 -179.9992 179.9984 -0.0007 179.9988 -0.0009 0.0003 -179.9995 0.0077 -179.9933 -179.993 0.006 -0.0013 179.9981 179.9994 -0.0012 0.0006 -179.9986 -179.9984 0.0024 0.0003 -179.9996 179.9996 -0.0003 -179.9992 0.0006 0.0014 -179.9988 0.0002 -179.9994 180.0 0.0003 -0.0001 -179.9998 179.9991 -0.0006 179.9998 -0.0001 -0.0003 179.9998 -0.0003 179.9994 179.9993 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 8179 LenP2D= 27295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.85D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00978 0.01266 0.01502 0.01607 0.01671 0.01711 0.01761 0.01798 0.01827 0.02028 0.02051 0.02062 0.02065 0.02092 0.02098 0.02121 0.02127 0.02138 0.02148 0.02154 0.02187 0.04162 0.04274 0.05555 0.05958 0.08015 0.08604 0.11123 0.11603 0.14695 0.16000 0.16000 0.16000 0.16006 0.16017 0.16177 0.16671 0.22007 0.22526 0.22606 0.22839 0.24401 0.24594 0.24852 0.25000 0.25002 0.25040 0.26182 0.27449 0.27708 0.31765 0.32727 0.32731 0.32866 0.32867 0.33364 0.34315 0.34372 0.34666 0.34683 0.34754 0.34971 0.35165 0.35556 0.35943 0.37924 0.38586 0.39996 0.41028 0.41761 0.43492 0.44327 0.44615 0.45094 0.45982 0.46124 0.46756 0.46861 0.50730 0.61107 RFO step: Lambda=-3.55459277D-06. 1 2 0.00061125 0.00000025 0.00000015 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.45151 2.80334 2.67720 2.63035 2.49500 2.83335 2.97525 2.09061 2.09060 2.77214 2.72067 2.68812 2.70768 2.67965 2.79542 2.68016 2.69149 2.08800 2.08800 2.65786 2.06693 2.64979 2.06477 2.65426 2.06831 2.65692 2.06769 2.66406 2.06719 2.68236 2.06928 2.07032 1.90176 2.20587 2.17555 1.86220 1.77006 1.93136 1.93139 1.96823 1.96823 1.89285 2.01670 2.05390 2.21258 2.07496 2.11037 2.09785 2.09072 2.08120 2.11126 2.08217 2.06056 2.14046 2.08906 2.05253 2.14159 1.87405 1.90764 1.90766 1.94924 1.94927 1.87568 2.10707 2.09564 2.08048 2.10496 2.10224 2.07598 2.09968 2.05643 2.12707 2.11573 2.09755 2.06990 2.07158 2.10579 2.10582 2.07851 2.08033 2.12435 2.08461 2.10006 2.09852 2.10255 2.08714 2.09349 0.00015 -2.09211 2.09242 3.14151 1.04925 -1.04941 -0.00009 3.14153 -3.14145 0.00016 -3.14144 0.00016 -0.00011 3.14149 -0.00003 3.14154 0.00013 -2.11725 2.11755 -0.00017 2.09088 -2.09126 2.06573 -2.12641 -0.02536 -2.06610 0.02495 2.12600 -0.00009 3.14149 3.14152 -0.00008 -0.00001 3.14158 3.14158 -0.00002 -3.14158 0.00001 0.00001 -3.14157 -0.00002 3.14157 3.14159 -0.00001 -3.14158 0.00001 0.00000 -3.14159 0.00007 -3.14152 -3.14152 0.00008 0.00001 -3.14156 -3.14159 0.00002 0.00001 -3.14157 -3.14159 0.00002 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 -0.00001 3.14158 0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 3.14158 -0.00001 0.00000 3.14159 -0.00001 3.14158 -3.14159 0.00000 0.00004 0.00045 0.00021 0.00047 0.00006 0.00031 -0.00037 0.00000 0.00000 0.00011 -0.00009 -0.00030 -0.00005 -0.00008 0.00018 0.00043 0.00001 0.00002 0.00001 0.00044 -0.00005 -0.00012 -0.00016 0.00006 -0.00004 -0.00006 -0.00005 -0.00024 -0.00018 -0.00013 -0.00004 -0.00003 0.00005 0.00003 -0.00009 0.00025 0.00006 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 -0.00030 0.00011 0.00019 -0.00012 -0.00009 0.00020 -0.00010 0.00014 -0.00004 0.00011 -0.00008 -0.00002 0.00009 0.00009 -0.00019 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00005 0.00014 -0.00018 0.00011 0.00007 -0.00006 0.00011 -0.00005 -0.00007 0.00004 0.00003 -0.00011 0.00007 0.00004 -0.00017 -0.00009 0.00025 0.00009 -0.00002 -0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 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 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 -0.00003 -0.00019 0.00002 0.00009 0.00006 0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00003 -0.00006 0.00001 -0.00003 -0.00002 -0.00014 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00012 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00011 0.00007 -0.00018 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 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-0.00032 0.00024 0.00008 -0.00070 0.00038 0.00032 -0.00091 -0.00050 0.00142 0.00039 -0.00005 -0.00034 -0.00004 0.00017 -0.00013 -0.00004 0.00017 -0.00025 0.00004 0.00025 -0.00017 0.00003 0.00002 -0.00004 -0.00006 -0.00006 -0.00005 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00015 -0.00021 0.00004 -0.00029 0.00037 0.00008 -0.00025 0.00041 0.00000 -0.00032 0.00033 0.00004 0.00005 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 3.45247 2.80466 2.67746 2.63143 2.49525 2.83441 2.97400 2.09059 2.09058 2.77243 2.72051 2.68735 2.70753 2.67945 2.79595 2.68113 2.69150 2.08804 2.08803 2.65886 2.06679 2.64945 2.06424 2.65434 2.06819 2.65678 2.06753 2.66333 2.06661 2.68204 2.06914 2.07021 1.90203 2.20583 2.17532 1.86301 1.77029 1.93140 1.93142 1.96793 1.96793 1.89315 2.01572 2.05448 2.21298 2.07452 2.10997 2.09870 2.09019 2.08181 2.11119 2.08254 2.06026 2.14039 2.08932 2.05289 2.14097 1.87373 1.90750 1.90753 1.94932 1.94934 1.87611 2.10674 2.09528 2.08117 2.10403 2.10289 2.07627 2.09937 2.05700 2.12682 2.11541 2.09779 2.06999 2.07088 2.10616 2.10614 2.07759 2.07983 2.12576 2.08500 2.10000 2.09818 2.10251 2.08732 2.09336 0.00011 -2.09194 2.09217 3.14155 1.04950 -1.04958 -0.00005 3.14154 -3.14150 0.00010 -3.14149 0.00011 -0.00008 3.14152 -0.00003 3.14155 0.00010 -2.11710 2.11734 -0.00013 2.09059 -2.09089 2.06581 -2.12666 -0.02495 -2.06609 0.02463 2.12633 -0.00005 3.14154 3.14155 -0.00005 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00002 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00000 -3.14159 0.00004 -3.14155 -3.14154 0.00005 0.00001 -3.14158 -3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000109 0.002403 0.000611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.222074e-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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 16 4 5 6 5 10 10 19 20 7 8 11 9 13 9 12 14 21 22 15 23 16 24 17 25 18 26 16 27 18 28 29 1.8265 1.4835 1.4167 1.3919 1.3203 1.4993 1.5744 1.1063 1.1063 1.467 1.4397 1.4225 1.4328 1.418 1.4793 1.4183 1.4243 1.1049 1.1049 1.4065 1.0938 1.4022 1.0926 1.4046 1.0945 1.406 1.0942 1.4098 1.0939 1.4194 1.095 1.0956 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 5 5 2 2 2 10 10 19 2 2 3 2 2 8 5 5 9 6 6 9 7 7 8 3 3 3 4 4 21 6 6 15 8 8 16 7 7 17 9 9 18 11 11 16 1 1 12 13 13 18 14 14 17 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 5 6 6 10 10 19 20 19 20 20 3 7 7 8 11 11 9 13 13 9 12 12 8 14 14 4 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 16 27 27 12 15 15 18 28 28 17 29 29 108.9631 126.3872 124.6497 106.696 101.4171 110.6586 110.6603 112.7715 112.7712 108.4524 115.5484 117.68 126.7715 118.8867 120.9151 120.1982 119.7894 119.2442 120.9665 119.2996 118.0612 122.6392 119.6946 117.6011 122.7043 107.3754 109.2997 109.3009 111.6835 111.6847 107.4685 120.7261 120.0713 119.2026 120.6054 120.4496 118.945 120.3028 117.8249 121.8723 121.2226 120.1806 118.5968 118.6929 120.6527 120.6544 119.0897 119.1941 121.7162 119.4395 120.3244 120.2361 120.4675 119.5846 119.9479 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 5 6 6 6 4 4 6 6 4 4 5 5 10 10 5 5 5 2 2 2 19 19 19 20 20 20 2 2 3 3 2 2 11 11 2 2 8 8 5 5 13 13 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 23 23 8 8 24 24 7 7 25 25 9 9 26 26 11 11 27 27 13 13 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 10 19 20 10 19 20 3 7 3 7 8 11 8 11 2 7 4 21 22 3 21 22 3 21 22 3 21 22 9 13 9 13 9 12 9 12 15 23 15 23 8 14 8 14 17 25 17 25 7 14 7 14 16 24 16 24 18 26 18 26 16 27 16 27 1 15 1 15 18 28 18 28 17 29 17 29 1 12 1 12 14 29 14 0.0086 -119.8689 119.8867 179.9953 60.1178 -60.1266 -0.0049 179.9962 -179.9919 0.0092 -179.9911 0.0092 -0.0064 179.9939 -0.0018 179.997 0.0073 -121.3097 121.3266 -0.0096 119.7987 -119.8202 118.3574 -121.8343 -1.4531 -118.3785 1.4298 121.8109 -0.0052 179.9942 179.996 -0.0046 -0.0004 179.9992 179.9993 -0.0012 180.0004 0.0007 0.0008 -179.9989 -0.001 179.9986 179.9996 -0.0007 -179.9992 0.0008 0.0002 -179.9998 0.0039 -179.9958 -179.9956 0.0047 0.0008 -179.9984 -179.9997 0.0011 0.0008 -179.9986 -179.9996 0.001 0.0 179.9998 -180.0003 -0.0005 -179.9999 0.0 -0.0007 179.9992 0.0004 179.9997 -179.9996 -0.0003 -0.0003 -179.9999 179.9991 -0.0005 179.9995 -0.0004 -0.0003 179.9998 -0.0003 179.9993 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.893784 0.000000 8.037336 2.301230 0.000000 6.916341 1.495612 2.447559 0.000000 6.798274 1.446612 1.308444 2.388966 0.000000 4.501430 1.392514 3.615876 2.588166 2.508803 0.000000 6.471384 2.485460 2.506797 3.757145 1.462814 2.904525 0.000000 4.004219 2.420508 4.175644 3.851990 2.880163 1.428565 2.501623 0.000000 5.197177 2.828633 3.740372 4.309679 2.488875 2.513343 1.416089 1.468218 0.000000 8.229879 2.373457 1.490245 1.557223 2.285983 3.744067 3.727258 4.731373 4.722276 0.000000 3.984553 2.446647 4.742565 3.030002 3.799527 1.417551 4.322071 2.474042 3.815683 4.491507 0.000000 2.691396 3.692978 5.578352 5.015470 4.285729 2.429963 3.791918 1.405844 2.509111 6.055452 2.814018 0.000000 7.650183 3.776387 2.998077 4.868197 2.481222 4.311302 1.406826 3.794901 2.453061 4.449439 5.728830 4.961652 0.000000 5.407051 4.238422 4.924886 5.717139 3.766888 3.807634 2.424267 2.511912 1.409811 6.045376 4.985490 2.942814 2.799401 0.000000 2.697228 3.705855 6.000162 4.416623 4.936595 2.427899 5.158272 2.839882 4.307980 5.862508 1.386993 2.442120 6.537532 5.197117 0.000000 1.724428 4.169360 6.329622 5.224655 5.111220 2.777009 4.925373 2.423814 3.778220 6.509167 2.405240 1.390145 6.197426 4.332703 1.402513 0.000000 7.775656 4.910031 4.387933 6.136466 3.758709 5.158540 2.424635 4.295113 2.826960 5.828285 6.547248 5.179994 1.391783 2.426365 7.134527 6.531941 0.000000 6.762507 5.089723 5.181879 6.487573 4.254977 4.950146 2.792186 3.787898 2.436820 6.503542 6.229561 4.334975 2.416325 1.392253 6.553853 5.724715 1.402173 0.000000 6.948535 2.152126 3.208017 1.107503 3.142138 2.934235 4.431799 4.252334 4.862396 2.228414 3.053953 5.282698 5.565003 6.252784 4.382422 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22406 0.97428 1.00992 1.08538 0.92540 1.78902 1.79761 1.80253 0.22793 0.22733 0.22767 0.75447 0.86262 0.91720 0.64794 0.83264 0.97084 1.15918 0.83101 0.81747 0.74587 0.96642 0.94145 1.17184 0.13214 0.12453 0.43693 1.15977 0.83031 0.88010 0.75909 1.11529 0.87693 0.91772 0.31410 -0.06392 0.28509 1.17433 0.81422 0.73426 0.63291 0.91422 0.75752 0.95851 0.11749 0.06283 0.21645 1.17445 0.81373 0.77957 0.30848 0.81014 0.93559 0.80269 0.19668 -0.00886 0.20232 1.17432 0.81384 0.76092 0.33996 0.87180 0.91553 0.80908 -0.01595 -0.06528 0.18938 1.17426 0.81376 0.75162 0.45533 0.94152 0.89632 0.80337 -0.23332 -0.07130 0.21844 1.17424 0.81377 0.74742 0.44843 0.92160 0.90439 0.81564 -0.13869 -0.18639 0.22748 1.17431 0.81373 0.75282 0.43777 0.91368 0.93390 0.77597 -0.19216 -0.14204 0.21763 1.17434 0.81417 0.73457 0.66132 0.83327 0.84552 0.95740 0.11526 0.11454 0.24961 1.17428 0.81406 0.74668 0.52341 0.90737 0.94284 0.80270 0.00480 0.15866 0.26909 1.17429 0.81393 0.74538 0.54690 0.91278 0.94946 0.78229 -0.03060 0.18587 0.22772 1.17435 0.81396 0.75389 0.56668 0.94327 0.94092 0.74122 0.15582 0.08038 0.21778 1.17432 0.81398 0.75030 0.54138 0.94583 0.92410 0.76801 0.12752 0.08378 0.24047 1.17435 0.81402 0.75070 0.54558 0.95185 0.90776 0.77005 0.12754 -0.02118 0.22439 1.17431 0.81393 0.74236 0.65936 0.84270 0.91064 0.86065 -0.03171 0.01306 0.25769 1.17437 0.81411 0.75452 0.52732 0.94072 0.92990 0.75555 0.10945 -0.01108 0.24164 1.17438 0.81407 0.75527 0.52735 0.92378 0.94894 0.74737 -0.02306 0.15145 0.23661 0.51345 0.24848 0.51345 0.24847 0.51201 0.25155 0.51201 0.25155 0.51893 0.22602 0.51533 0.24675 0.51103 0.21161 0.52083 0.25688 0.51352 0.23266 0.51838 0.24372 0.51819 0.24805 0.0219 1.4531 0.0003 1.4532 -119.7974 -89.6242 -114.9889 10.4068 -0.0009 0.0006 -11.6606 18.5126 -6.8521 10.4068 -0.0009 0.0006 -114.5555 37.8250 -0.0191 -40.9684 3.5045 0.0043 -31.5516 16.9310 -0.0032 -0.0025 -4381.7973 -2239.3768 -136.9258 394.6477 0.0824 177.0658 -0.0278 0.0976 -0.0402 -1089.0273 -775.3585 -461.1491 -0.0049 0.0278 32.7904 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 0 243.62689999999986 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028482 0.000000 8.188360 2.315954 0.000000 7.018649 1.483462 2.477254 0.000000 6.925022 1.416715 1.320296 2.360855 0.000000 4.636612 1.391920 3.629414 2.566713 2.487341 0.000000 6.611217 2.467765 2.492785 3.736105 1.466951 2.893651 0.000000 4.124078 2.438520 4.207570 3.851225 2.894465 1.439716 2.518184 0.000000 5.329008 2.836940 3.756465 4.308551 2.508685 2.519029 1.432844 1.479271 0.000000 8.355420 2.367315 1.499344 1.574436 2.264653 3.736955 3.705550 4.745356 4.727909 0.000000 4.105479 2.448557 4.759031 3.002912 3.777144 1.422490 4.316074 2.481230 3.825860 4.483606 0.000000 2.791493 3.718447 5.621863 5.015940 4.311681 2.450592 3.830780 1.418280 2.542220 6.076298 2.822485 0.000000 7.809819 3.761566 2.955524 4.846981 2.489002 4.311339 1.418008 3.825840 2.480855 4.413265 5.733605 5.021426 0.000000 5.567714 4.260656 4.933655 5.728698 3.793246 3.839875 2.443895 2.548237 1.424274 6.053722 5.027810 3.013759 2.822725 0.000000 2.799153 3.732758 6.042392 4.409324 4.945689 2.458888 5.185866 2.865495 4.344383 5.876738 1.406481 2.456020 6.580680 5.270648 0.000000 1.826461 4.202049 6.379806 5.225800 5.136115 2.810160 4.967634 2.450045 3.820990 6.532727 2.422715 1.402209 6.259976 4.415411 1.409757 0.000000 7.956808 4.915874 4.359244 6.133223 3.781275 5.181948 2.448157 4.342903 2.864008 5.807478 6.579107 5.263584 1.404574 2.452644 7.206547 6.622553 0.000000 6.939070 5.109297 5.175760 6.497546 4.284600 4.984475 2.817747 3.834659 2.466047 6.502486 6.275011 4.419385 2.438748 1.405982 6.636024 5.820620 1.419445 0.000000 7.034566 2.140692 3.237141 1.106303 3.113896 2.908383 4.409325 4.243859 4.856667 2.247467 3.017682 5.271796 5.543868 6.261871 4.361219 5.308127 6.795877 7.095908 0.000000 7.034700 2.140710 3.237282 1.106298 3.114030 2.908461 4.409477 4.243999 4.856820 2.247460 3.017698 5.271950 5.544017 6.262022 4.361278 5.308248 6.796031 7.096063 1.795152 0.000000 9.007163 3.135953 2.136344 2.232760 3.015343 4.452517 4.387108 5.470363 5.438400 1.104923 5.109802 6.780618 4.977533 6.733094 6.495630 7.200060 6.363294 7.123748 3.001995 2.411022 0.000000 9.007239 3.136117 2.136359 2.232773 3.015464 4.452645 4.387252 5.470495 5.438553 1.104921 5.109898 6.780728 4.977677 6.733264 6.495712 7.200151 6.363451 7.123920 2.411053 3.001879 1.781757 0.000000 4.961457 2.697070 4.849673 2.660436 4.113452 2.186105 4.948768 3.472971 4.703146 4.233238 1.093775 3.916247 6.339367 5.989240 2.162331 3.413330 7.325836 7.169181 2.485077 2.484972 4.769801 4.769887 0.000000 2.890715 4.616694 6.300673 5.989618 4.981435 3.451568 4.207094 2.185411 2.786448 6.929294 3.914662 1.092629 5.186392 2.699564 3.433063 2.154762 5.131283 4.051736 6.281507 6.281688 7.633939 7.634046 5.008340 0.000000 8.750185 4.070918 2.598577 4.874240 2.663880 4.903542 2.158136 4.675807 3.454451 4.094406 6.299160 5.960533 1.094502 3.916645 7.292276 7.125613 2.189577 3.445763 5.592424 5.592562 4.552865 4.552985 6.756065 6.215769 0.000000 4.889880 4.921434 5.902276 6.404589 4.690829 4.216181 3.445162 2.789661 2.189220 6.916796 5.189917 2.698547 3.916579 1.094177 5.134954 4.049013 3.433651 2.155618 6.864589 6.864729 7.606447 7.606623 6.233446 2.020523 5.010684 0.000000 2.932118 4.623018 6.936275 5.062091 5.915346 3.453075 6.253082 3.959355 5.438290 6.600608 2.177991 3.445064 7.655922 6.341050 1.093908 2.180964 8.300320 7.716165 4.881825 4.881851 7.164957 7.165023 2.497882 4.329008 8.337806 6.143466 0.000000 8.997799 5.890284 5.025616 7.020427 4.661138 6.248625 3.442542 5.437912 3.959008 6.517022 7.654442 6.336191 2.173700 3.443693 8.301332 7.704936 1.095014 2.186155 7.694889 7.695039 7.004960 7.005114 8.372300 6.142951 2.535418 4.332664 9.395052 0.000000 7.355142 6.177510 6.251905 7.581744 5.380165 5.959144 3.913303 4.713589 3.452840 7.594503 7.189731 5.066324 3.431891 2.167488 7.412112 6.457101 2.183513 1.095565 8.163488 8.163641 8.203222 8.203400 8.130739 4.490594 4.357523 2.470604 8.468372 2.517776 0.000000 0.5706454 0.2872536 0.1915383 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= 203 203 204 204 204 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 8169 LenP2D= 27201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1146.52167288992 -1146.54359847514 -0.021925585226 -1146.65862701715 -0.115028542001 -1146.34874867899 0.309878338159 -1146.74016143223 -0.391412753244 -1146.76147245954 -0.021311027311 -1146.76282494253 -0.001352482986 -1146.76289900127 -0.000074058737 -1146.76291736274 -0.000018361477 -1146.76291972338 -0.000002360639 -1146.76297830802 -0.000058584638 -1146.76297868902 -0.000000380997 -1146.76297836288 0.000000326139 -1146.76297876191 -0.000000399034 -1146.76297877123 -0.000000009322 -1146.76297877146 -0.000000000224 -1146.76297877151 -0.000000000048 -1146.76297877152 -0.000000000014 -1146.76297877 18 1.142592842137e+03 -5.311708157768e+03 1.710908361182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.61939785e-03 5.71679591e-01 1.08895618e-04 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 17 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 1 1 1 0.040557305 -0.025943052 -0.000006729 -0.010328962 -0.001812991 -0.000040152 -0.018563977 -0.002499178 -0.000008894 0.008673088 -0.004534724 0.000020619 0.022833662 0.014211997 0.000014091 -0.008619433 0.008029165 0.000016855 -0.004670057 0.010686097 0.000002328 -0.001424803 -0.000149022 0.000000660 0.007374854 0.003322903 0.000002720 -0.004973458 -0.001521697 0.000004156 -0.009494740 0.004814449 0.000000897 -0.003335916 -0.004940967 -0.000000728 -0.009576465 0.006459249 -0.000001847 0.005878469 -0.004681122 0.000000364 0.008845713 0.001172685 -0.000002821 -0.020084784 0.014430006 0.000004311 -0.009905643 -0.002724315 -0.000000668 0.001893499 -0.012040971 -0.000000382 0.000733003 -0.000874663 0.000911923 0.000731362 -0.000865282 -0.000917708 0.000965591 -0.000756152 -0.002138218 0.000964815 -0.000755835 0.002139312 -0.000372693 0.004468436 0.000002090 0.002900462 0.001869514 -0.000001949 0.001351953 0.001931712 -0.000000244 -0.000397487 -0.002474624 -0.000000127 0.001822281 0.000538047 -0.000000543 -0.003862978 -0.001878007 0.000000838 0.000085337 -0.003481655 -0.000000156 0.040557305 0.007838756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.77113854616 -1146.77119202247 -0.000053476302 -1146.77115607844 0.000035944029 -1146.77120489382 -0.000048815386 -1146.77120750540 -0.000002611574 -1146.77120756151 -0.000000056111 -1146.77120759019 -0.000000028679 -1146.77120759151 -0.000000001324 -1146.77120759171 -0.000000000198 -1146.77120759171 0.000000000000 -1146.77120759 10 1.142042427599e+03 -5.288044120156e+03 1.699346720247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701990 -14.053226 -13.980842 -9.975399 -9.969228 -9.965900 -9.953741 -9.937089 -9.936684 -9.932958 -9.930825 -9.927375 -9.924803 -9.923175 -9.919223 -9.917946 -9.916000 -9.913226 -9.180997 -7.006760 -6.992937 -6.992785 -0.930209 -0.832696 -0.805955 -0.796411 -0.756637 -0.728901 -0.714781 -0.680108 -0.673984 -0.667338 -0.601490 -0.585670 -0.577969 -0.552057 -0.540183 -0.514467 -0.494171 -0.456841 -0.453021 -0.451980 -0.430721 -0.418801 -0.409746 -0.398866 -0.390852 -0.389633 -0.383009 -0.376351 -0.357585 -0.356446 -0.349498 -0.344135 -0.338095 -0.323544 -0.313792 -0.308979 -0.296332 -0.269008 -0.268362 -0.249564 -0.225920 -0.221579 -0.218354 -0.174211 -0.082607 -0.069355 -0.043577 -0.016281 -0.015555 0.022167 0.058835 0.074594 0.076213 0.082571 0.088312 0.106976 0.121977 0.123881 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8.825164 22.244251 22.436327 22.500397 22.522328 22.559765 22.576454 22.603992 22.614687 22.633301 22.672928 22.683943 22.713440 22.739977 22.769049 22.792956 31.518852 31.589849 217.729008 137.016893 22.044209 22.046931 15.952668 15.954341 15.955889 15.958196 15.953875 15.952846 15.957526 15.952427 15.954611 15.953179 15.954251 15.955366 15.954182 15.955475 15.953972 21.398132 20.479130 20.497655 20.497453 1.789235 1.773536 1.957080 1.675507 2.234499 1.590213 1.583666 1.867961 1.675027 1.868975 1.439708 1.708623 1.606243 1.622111 1.547502 1.221562 1.552937 1.331065 1.456253 0.967391 1.624479 1.338891 1.418346 1.420513 1.409017 1.417785 0.997697 1.523588 1.069186 1.519486 1.642660 1.143496 1.506406 1.164697 1.532953 1.519978 1.572480 2.385062 1.138617 1.637936 1.379691 1.276332 1.908526 1.705088 1.447804 1.484914 1.599717 1.545237 2.650872 1.809038 1.573295 1.059564 1.759069 1.356929 1.290847 1.428793 1.383345 1.407905 1.291611 1.534953 1.554427 1.821135 1.299338 1.345191 1.499069 1.333531 1.255982 1.560393 1.319247 1.302544 1.208764 1.701869 1.649503 1.656858 1.191006 1.435730 1.551673 1.249792 1.579332 1.557787 1.305332 1.957419 1.705471 1.288615 1.650034 1.277628 1.290140 1.939291 1.576903 2.066186 1.988536 1.337082 1.996090 1.471007 1.487577 2.261057 2.243573 1.402925 2.307709 2.008640 1.934045 1.426317 2.404908 2.294335 2.506134 1.504731 2.252683 1.472064 2.027444 1.528478 2.495831 2.594211 2.778235 1.501675 2.310588 2.518481 1.682504 2.257777 2.910475 2.232909 2.638220 2.547113 2.490726 3.237638 2.032587 3.007671 2.522355 3.173674 2.119763 2.628747 2.222666 2.424293 2.669242 2.459396 2.584170 2.516132 2.887302 2.841868 2.995604 2.968959 2.942778 2.847994 2.900208 2.890834 2.841282 2.878163 2.758632 2.496495 2.843673 2.999232 3.010717 2.873790 3.119488 2.677398 2.883009 3.004045 2.836097 2.944023 2.860621 3.030998 2.982671 2.926660 2.987672 3.922567 2.947023 4.106938 16.519319 16.521234 16.574948 34.868197 57.411205 57.405185 57.412517 57.408550 57.404374 57.401708 57.396649 57.400665 57.403543 57.403047 57.400577 57.397230 57.398075 57.386490 57.378243 80.070344 80.068234 561.940754 1.142042427599D+03 PT1082.300S 2018-03-29T04:57:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl 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 H H H -0.020627 -0.326833 -0.074459 -0.382749 -0.014786 0.206405 0.249993 0.272101 0.314402 -0.500009 -0.343896 -0.308017 -0.388287 -0.369696 -0.245052 -0.242979 -0.236493 -0.256154 0.238066 0.238077 0.236445 0.236440 0.255054 0.237918 0.277359 0.222286 0.253820 0.237902 0.233767 0.00000 -9.96590 -9.95374 -9.93709 -9.93668 -9.93296 -9.93083 -9.92738 -9.92480 -9.92318 -9.91922 -9.91795 -9.91600 -9.91323 -9.18100 -7.00676 -6.99294 -6.99278 -0.93021 -0.83270 -0.80595 -0.79641 -0.75664 -0.72890 -0.71478 -0.68011 -0.67398 -0.66734 -0.60149 -0.58567 -0.57797 -0.55206 -0.54018 -0.51447 -0.49417 -0.45684 -0.45302 -0.45198 -0.43072 -0.41880 -0.40975 -0.39887 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1.02636 1.03858 1.05152 1.11529 1.12911 1.13931 1.15421 1.15594 1.17410 1.20543 1.21653 1.23702 1.25684 1.27312 1.35469 1.39053 1.43479 1.45602 1.49813 1.59147 5.87636 5.90948 5.91351 8.82516 22.24425 22.43633 22.50040 22.52233 22.55977 22.57645 22.60399 22.61469 22.63330 22.67293 22.68394 22.71344 22.73998 22.76905 22.79296 31.51885 31.58985 217.72901 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70199 -14.05323 -13.98084 -9.97540 -9.96923 -9.96590 -9.95374 -9.93709 -9.93668 -9.93296 -9.93083 -9.92738 -9.92480 -9.92318 -9.91922 -9.91795 -9.91600 -9.91323 -9.18100 -7.00676 -6.99294 -6.99278 -0.93021 -0.83270 -0.80595 -0.79641 -0.75664 -0.72890 -0.71478 -0.68011 -0.67398 -0.66734 -0.60149 -0.58567 -0.57797 -0.55206 -0.54018 -0.51447 -0.49417 -0.45684 -0.45302 -0.45198 -0.43072 -0.41880 -0.40975 -0.39887 -0.39085 -0.38963 -0.38301 -0.37635 -0.35758 -0.35645 -0.34950 -0.34413 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0.22852 0.22777 0.22794 0.73203 0.85200 0.91545 0.68062 0.86063 0.98687 1.15914 0.83102 0.81850 0.72899 0.97312 0.95278 1.17197 0.11474 0.11584 0.43198 1.15984 0.83022 0.88524 0.77830 1.09511 0.87212 0.92064 0.30457 -0.04696 0.28850 1.17433 0.81421 0.73413 0.63889 0.91260 0.75845 0.95931 0.12350 0.05985 0.21763 1.17442 0.81375 0.77929 0.29661 0.82029 0.93440 0.80288 0.19225 -0.00699 0.20324 1.17433 0.81386 0.75981 0.34857 0.86826 0.91386 0.80837 -0.01525 -0.06504 0.19113 1.17429 0.81378 0.75042 0.47839 0.93395 0.89391 0.79658 -0.22868 -0.06871 0.22187 1.17428 0.81380 0.74615 0.47163 0.91425 0.89735 0.81193 -0.13514 -0.18408 0.22972 1.17434 0.81376 0.75068 0.46511 0.90439 0.92593 0.77358 -0.19804 -0.14071 0.22059 1.17435 0.81416 0.73419 0.66702 0.82472 0.84827 0.95878 0.11859 0.11673 0.24678 1.17430 0.81408 0.74569 0.53827 0.90012 0.93697 0.80128 0.00233 0.15814 0.27363 1.17432 0.81395 0.74658 0.55898 0.90319 0.95129 0.77784 -0.03047 0.19109 0.23105 1.17438 0.81398 0.75416 0.57604 0.93819 0.93740 0.73746 0.15475 0.07389 0.21976 1.17435 0.81401 0.75004 0.55414 0.93928 0.91756 0.76412 0.12821 0.08486 0.24418 1.17438 0.81405 0.75145 0.55902 0.94672 0.90282 0.76542 0.12804 -0.01595 0.22798 1.17444 0.81395 0.73939 0.69067 0.80463 0.89157 0.84974 -0.03823 -0.01299 0.25630 1.17440 0.81413 0.75427 0.54092 0.93489 0.92234 0.75008 0.10822 -0.00514 0.24457 1.17442 0.81409 0.75547 0.53646 0.91469 0.94325 0.74403 -0.02492 0.14699 0.24077 0.51390 0.24562 0.51390 0.24562 0.51357 0.25002 0.51357 0.25002 0.51603 0.23124 0.51434 0.24138 0.51012 0.20995 0.51860 0.25808 0.51144 0.23342 0.51528 0.25000 0.51563 0.25350 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 Cl 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 H H H -0.068567 -0.298098 -0.087583 -0.392911 -0.010132 0.202107 0.234192 0.260121 0.310373 -0.503596 -0.344808 -0.317807 -0.379992 -0.370738 -0.253916 -0.169485 -0.238693 -0.245244 0.240478 0.240476 0.236408 0.236411 0.252734 0.244285 0.279927 0.223318 0.255146 0.234726 0.230869 0.00000 -8.61554586e-02 6.30285495e-01 1.08909551e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2190 1.6020 0.0003 1.6169 -121.8736 -89.6097 -115.5358 11.2973 -0.0003 0.0006 -12.8672 19.3967 -6.5294 11.2973 -0.0003 0.0006 -130.1626 36.7180 -0.0202 -42.6898 6.9546 -0.0026 -33.4755 17.6414 -0.0027 0.0000 -4587.7158 -2243.1417 -138.0138 419.6354 0.0368 188.9375 -0.0137 0.0368 -0.0138 -1114.5368 -806.0192 -464.0341 -0.0021 0.0098 34.5709 0 -1146.7712076 9.533E-9 2.287E-4 -9.566468,14.4209376,-4.8544695,8.3992296,-0.0002128,0.0004208 C01 [X(C15H11Cl1N2)] -0.0861555 0.6302855 0.0001089 @ 0.000019306 -0.000039417 -0.000000027 -0.000227484 0.000099003 -0.000003080 0.000127554 -0.000066938 0.000000683 -0.000344237 0.000409896 -0.000000011 -0.000191938 -0.000432001 0.000001209 0.000889866 -0.000332825 0.000001026 -0.000107879 -0.000189300 0.000000071 -0.000324657 0.000417209 -0.000000204 -0.000352129 0.000043284 0.000000627 0.000396815 0.000398858 -0.000000301 -0.000594972 0.000262129 0.000000097 0.000526898 -0.000615915 0.000000052 0.000039500 0.000183512 -0.000000702 0.000143269 -0.000101338 -0.000000317 0.000692319 -0.000400328 -0.000000067 -0.000414129 0.000451897 0.000000006 0.000132504 -0.000093999 0.000000194 -0.000076330 0.000041630 0.000000115 -0.000038087 0.000003263 -0.000015988 -0.000037772 0.000002690 0.000016638 -0.000002094 -0.000016070 0.000027991 -0.000001332 -0.000016626 -0.000027790 -0.000093774 -0.000047352 -0.000000422 0.000021732 0.000160802 0.000000350 -0.000011968 -0.000088331 0.000000141 -0.000043537 0.000025855 -0.000000228 -0.000155604 -0.000097532 0.000000107 0.000048782 0.000001640 -0.000000158 -0.000020623 0.000036302 -0.000000008 243.62689999999986 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000285027 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14980.inp" -scrdir="/scratch/" chk=000285027-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 000285027 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000828 0.000224 0.005835 0.001578 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.501686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.8837808237 210 488 210 66 66 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 29 29 29 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 0 243.62689999999986 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028482 0.000000 8.188360 2.315954 0.000000 7.018648 1.483462 2.477255 0.000000 6.925022 1.416714 1.320296 2.360855 0.000000 4.636612 1.391921 3.629414 2.566713 2.487340 0.000000 6.611217 2.467764 2.492784 3.736104 1.466951 2.893651 0.000000 4.124078 2.438519 4.207569 3.851224 2.894464 1.439716 2.518183 0.000000 5.329008 2.836939 3.756464 4.308550 2.508684 2.519029 1.432843 1.479271 0.000000 8.355420 2.367315 1.499345 1.574436 2.264654 3.736955 3.705550 4.745356 4.727909 0.000000 4.105479 2.448557 4.759031 3.002911 3.777144 1.422490 4.316073 2.481231 3.825860 4.483606 0.000000 2.791492 3.718448 5.621863 5.015940 4.311681 2.450592 3.830780 1.418281 2.542221 6.076299 2.822485 0.000000 7.809818 3.761565 2.955523 4.846981 2.489002 4.311339 1.418008 3.825839 2.480854 4.413266 5.733605 5.021426 0.000000 5.567714 4.260656 4.933655 5.728697 3.793246 3.839875 2.443895 2.548238 1.424274 6.053723 5.027810 3.013760 2.822725 0.000000 2.799153 3.732758 6.042392 4.409323 4.945688 2.458887 5.185865 2.865495 4.344383 5.876739 1.406482 2.456020 6.580680 5.270648 0.000000 1.826461 4.202049 6.379806 5.225799 5.136114 2.810160 4.967634 2.450045 3.820990 6.532727 2.422715 1.402208 6.259976 4.415412 1.409757 0.000000 7.956808 4.915874 4.359244 6.133223 3.781275 5.181949 2.448159 4.342903 2.864009 5.807479 6.579107 5.263585 1.404575 2.452644 7.206547 6.622553 0.000000 6.939069 5.109296 5.175760 6.497545 4.284600 4.984475 2.817747 3.834659 2.466047 6.502486 6.275010 4.419385 2.438748 1.405981 6.636024 5.820620 1.419445 0.000000 7.034565 2.140693 3.237142 1.106303 3.113897 2.908383 4.409324 4.243859 4.856667 2.247467 3.017682 5.271796 5.543867 6.261872 4.361219 5.308126 6.795877 7.095908 0.000000 7.034700 2.140710 3.237281 1.106297 3.114029 2.908461 4.409476 4.243998 4.856819 2.247460 3.017698 5.271950 5.544016 6.262022 4.361278 5.308248 6.796031 7.096062 1.795152 0.000000 9.007163 3.135953 2.136345 2.232760 3.015344 4.452517 4.387108 5.470363 5.438400 1.104923 5.109801 6.780619 4.977533 6.733095 6.495630 7.200060 6.363295 7.123749 3.001995 2.411021 0.000000 9.007239 3.136117 2.136359 2.232774 3.015464 4.452645 4.387252 5.470494 5.438552 1.104920 5.109898 6.780728 4.977676 6.733264 6.495712 7.200150 6.363451 7.123919 2.411053 3.001879 1.781758 0.000000 4.961457 2.697070 4.849672 2.660435 4.113451 2.186105 4.948767 3.472970 4.703145 4.233238 1.093774 3.916247 6.339367 5.989240 2.162331 3.413330 7.325836 7.169180 2.485077 2.484972 4.769801 4.769887 0.000000 2.890715 4.616694 6.300672 5.989617 4.981434 3.451568 4.207094 2.185411 2.786448 6.929294 3.914662 1.092628 5.186392 2.699564 3.433063 2.154762 5.131284 4.051735 6.281507 6.281688 7.633939 7.634045 5.008339 0.000000 8.750184 4.070917 2.598577 4.874240 2.663880 4.903542 2.158136 4.675806 3.454450 4.094406 6.299160 5.960533 1.094502 3.916644 7.292275 7.125612 2.189577 3.445762 5.592424 5.592561 4.552865 4.552985 6.756065 6.215768 0.000000 4.889880 4.921433 5.902276 6.404588 4.690828 4.216181 3.445162 2.789661 2.189220 6.916796 5.189917 2.698547 3.916578 1.094176 5.134954 4.049013 3.433650 2.155617 6.864589 6.864728 7.606446 7.606622 6.233446 2.020523 5.010683 0.000000 2.932118 4.623019 6.936276 5.062091 5.915346 3.453075 6.253082 3.959355 5.438291 6.600608 2.177992 3.445064 7.655922 6.341051 1.093909 2.180963 8.300321 7.716165 4.881826 4.881852 7.164958 7.165023 2.497883 4.329008 8.337807 6.143466 0.000000 8.997799 5.890283 5.025616 7.020428 4.661138 6.248626 3.442543 5.437912 3.959009 6.517022 7.654442 6.336192 2.173701 3.443694 8.301333 7.704937 1.095014 2.186155 7.694889 7.695039 7.004961 7.005114 8.372300 6.142951 2.535418 4.332664 9.395053 0.000000 7.355141 6.177510 6.251905 7.581744 5.380164 5.959145 3.913303 4.713589 3.452840 7.594504 7.189732 5.066324 3.431892 2.167488 7.412112 6.457101 2.183513 1.095565 8.163489 8.163641 8.203222 8.203400 8.130739 4.490594 4.357522 2.470604 8.468372 2.517777 0.000000 C15H11ClN2 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 0 243.62689999999986 AuxInfo=1/0/N:18,17,14,13,15,11,10,4,12,16,9,7,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClNN2CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s3;s2;s5;s6;s7s8;s3s4;s6;s8;s7;s9;s11;s1s12s15;s13;s14s17;s4;s4;s10;s10;s11;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5706454 0.2872536 0.1915383 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= 9045 NPrTT= 46163 LenC2= 8169 LenP2D= 27201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1146.54484348077 -1146.55580770931 -0.010964228546 -1146.67116375561 -0.115356046297 -1146.37561362654 0.295550129070 -1146.74981867892 -0.374205052384 -1146.76964359090 -0.019824911977 -1146.77093760027 -0.001294009368 -1146.77101189743 -0.000074297166 -1146.77103039701 -0.000018499582 -1146.77103263365 -0.000002236634 -1146.77120007868 -0.000167445029 -1146.77120038470 -0.000000306026 -1146.77120016204 0.000000222661 -1146.77120044267 -0.000000280626 -1146.77120045511 -0.000000012442 -1146.77120045556 -0.000000000448 -1146.77120045571 -0.000000000151 -1146.77120045570 0.000000000006 -1146.77120046 18 1.142042629638e+03 -5.288044414694e+03 1.699346803777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138685. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 9.09D+02 1.46D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 2.70D+02 3.30D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.48D+00 2.18D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.61D-03 3.91D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 5.41D-07 7.24D-05. 18 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 5.28D-11 5.95D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 6.50D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.245 2.410 231.311 0.003 -0.002 76.242 604.014 -11.993 463.379 0.004 -0.005 119.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1955.500S 2018-03-29T05:05:45.000+02:00 -100.70198 -14.05322 -13.98084 -9.97539 -9.96923 -9.96590 -9.95374 -9.93708 -9.93668 -9.93295 -9.93083 -9.92738 -9.92480 -9.92318 -9.91922 -9.91794 -9.91600 -9.91323 -9.18099 -7.00675 -6.99293 -6.99278 -0.93021 -0.83269 -0.80595 -0.79641 -0.75663 -0.72890 -0.71478 -0.68011 -0.67399 -0.66734 -0.60149 -0.58567 -0.57797 -0.55206 -0.54018 -0.51446 -0.49417 -0.45684 -0.45302 -0.45198 -0.43072 -0.41880 -0.40975 -0.39887 -0.39085 -0.38963 -0.38301 -0.37635 -0.35758 -0.35644 -0.34950 -0.34414 -0.33810 -0.32354 -0.31379 -0.30898 -0.29633 -0.26901 -0.26836 -0.24957 -0.22592 -0.22158 -0.21835 -0.17421 -0.08261 -0.06936 -0.04358 -0.01628 -0.01555 0.02217 0.05884 0.07459 0.07621 0.08257 0.08831 0.10697 0.12197 0.12388 0.13103 0.13105 0.14472 0.14862 0.15436 0.15950 0.16943 0.18359 0.19494 0.19731 0.20461 0.21450 0.22253 0.23225 0.24012 0.24442 0.24911 0.25627 0.26297 0.26344 0.26549 0.27342 0.27604 0.29400 0.30412 0.30452 0.30989 0.31727 0.32730 0.32975 0.33936 0.34066 0.35170 0.35419 0.35877 0.36681 0.36696 0.37358 0.38510 0.38805 0.39242 0.39804 0.40761 0.41046 0.41454 0.43179 0.44399 0.45542 0.46264 0.46637 0.47886 0.48070 0.49287 0.50243 0.51991 0.53943 0.54321 0.54753 0.56362 0.56511 0.59503 0.60680 0.61571 0.62572 0.65405 0.65835 0.66116 0.66988 0.68298 0.69308 0.70300 0.72880 0.73907 0.77120 0.79323 0.82429 0.84325 0.87649 0.90122 0.91090 0.93620 0.93946 0.95927 0.96861 0.97215 0.99166 1.00533 1.01567 1.02634 1.03857 1.05151 1.11527 1.12911 1.13925 1.15421 1.15594 1.17409 1.20548 1.21651 1.23698 1.25678 1.27314 1.35470 1.39051 1.43479 1.45601 1.49814 1.59148 5.87642 5.90947 5.91354 8.82519 22.24425 22.43632 22.50040 22.52233 22.55976 22.57646 22.60400 22.61469 22.63330 22.67293 22.68394 22.71344 22.73998 22.76905 22.79296 31.51886 31.58985 217.72902 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 Cl 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 H H H -0.068535 -0.297975 -0.087644 -0.393040 -0.010200 0.202278 0.234092 0.260167 0.310231 -0.503481 -0.344786 -0.317847 -0.379918 -0.370609 -0.253937 -0.169527 -0.238718 -0.245257 0.240492 0.240491 0.236376 0.236379 0.252714 0.244283 0.279945 0.223280 0.255145 0.234731 0.230871 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 Cl N N C C C C C C C C C C C C C C C -0.068535 -0.297975 -0.087644 0.087944 -0.010200 0.202278 0.234092 0.260167 0.310231 -0.030727 -0.092072 -0.073564 -0.099973 -0.147329 0.001208 -0.169527 -0.003987 -0.014386 0.00000 2.07380181e-01 -6.01211656e-01 1.09232349e-04 2.82244683e+02 2.41029690e+00 2.31311497e+02 3.28148891e-03 -1.63656541e-03 7.62421401e+01 -10.2316 -8.9098 0.0006 0.0011 0.0012 4.9391 53.1085 88.2466 106.3398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1026 88.2452 106.3387 128.4807 141.9196 161.6214 196.4674 234.6570 281.7703 282.8795 342.0202 342.6437 412.1852 422.9419 431.6989 449.6569 510.2724 526.2074 579.6136 583.1416 621.9705 655.8556 671.2361 680.3395 719.6858 759.4145 773.9251 781.2716 804.5076 806.4811 830.7479 878.1584 890.2467 912.7625 935.7779 945.0553 963.0801 973.4874 1001.9976 1003.3666 1022.3818 1044.3241 1074.7061 1090.5642 1102.4806 1126.2429 1161.4850 1175.3109 1178.8629 1216.1235 1236.5532 1279.0285 1280.1728 1293.2499 1310.3416 1349.1364 1356.4590 1381.8873 1390.7990 1420.5424 1452.2691 1467.1240 1481.7513 1485.5637 1500.9469 1558.3848 1569.7230 1606.0555 1611.3421 1621.3541 2980.4393 3006.5589 3028.9389 3059.3775 3132.5284 3147.2032 3153.5355 3159.0228 3170.9055 3173.5430 3175.9266 6.4227 3.5034 4.2125 2.1460 9.2730 5.4230 4.1799 5.0266 4.1281 7.8546 7.8596 6.2894 6.3447 6.2623 3.3466 3.1909 3.3977 8.2077 3.9929 4.9957 6.9627 4.0662 6.4592 7.3283 3.2626 6.8159 2.7062 1.5239 7.1607 1.5319 1.2437 1.6554 1.4368 6.3388 1.3379 5.7382 4.2099 1.3824 6.6138 1.3427 5.2905 2.0977 1.6287 2.2511 2.2896 2.2500 1.5669 1.1368 1.0814 1.0757 1.7241 1.5598 1.6430 1.6680 1.4637 2.5988 2.8325 5.7880 8.8438 4.0719 3.2358 1.1903 2.5341 1.6232 1.6739 6.7535 7.0906 8.5460 7.1482 6.7712 1.0571 1.0600 1.1080 1.1064 1.0856 1.0895 1.0877 1.0950 1.0990 1.0952 1.0938 0.0107 0.0161 0.0281 0.0209 0.1100 0.0835 0.0951 0.1631 0.1931 0.3703 0.5417 0.4351 0.6351 0.6600 0.3675 0.3801 0.5212 1.3390 0.7904 1.0009 1.5870 1.0305 1.7147 1.9985 0.9956 2.3160 0.9550 0.5480 2.7306 0.5871 0.5057 0.7521 0.6709 3.1115 0.6903 3.0195 2.3006 0.7719 3.9123 0.7964 3.2581 1.3479 1.1083 1.5775 1.6397 1.6815 1.2454 0.9252 0.8855 0.9373 1.5533 1.5035 1.5864 1.6437 1.4808 2.7870 3.0707 6.5121 10.0790 4.8412 4.0210 1.5095 3.2781 2.1106 2.2219 9.6633 10.2939 12.9878 10.9352 10.4875 5.5328 5.6454 5.9894 6.1016 6.2764 6.3583 6.3732 6.4382 6.5103 6.4987 6.5002 1.5171 0.0607 5.2227 0.1835 0.4188 1.3811 2.8519 3.8608 2.2713 0.1591 1.7888 0.2617 4.9582 1.7024 3.3207 1.3953 1.7731 25.1018 14.8870 7.6232 4.3809 20.0364 0.2107 9.9067 6.2235 5.1753 5.1207 46.3485 19.3169 67.8569 1.6516 12.5800 0.2949 6.8671 0.1106 7.2015 28.6658 2.2349 6.5057 0.5402 10.7136 9.9788 0.0000 19.9137 15.9670 9.2464 17.8694 1.4018 0.3456 0.4233 4.5499 11.9820 66.1028 24.0944 4.6125 42.5063 1.3919 4.4408 40.1698 46.9987 112.5874 8.7754 42.7730 70.7274 17.5557 53.0293 44.3385 71.3545 99.6272 20.2670 30.2525 92.8814 5.3528 40.9627 2.1236 11.5017 5.9700 10.3090 15.2315 17.1471 1.0653 17 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 1 1 1 0.00 0.00 0.22 0.00 0.00 -0.13 0.00 0.00 0.26 0.00 0.00 -0.08 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