Gaussian 09 GINC-KIMIK2067 CBGUSER 000291070 EM64L-G09RevD.01 11-Apr-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 297.6543999999998 0 1 AuxInfo=1/0/N:17,16,15,14,12,13,6,18,19,9,22,7,20,11,10,8,21,1,5,4,3,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,22.1/rA:36ClO1NNN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s3;s6;s8;s3s9;s7;s7;s8;s10;s14;s15s16;s12;s13;s1s18s19;s2s4s10;s5s11;s6;s6;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28037.inp" -scrdir="/scratch/" chk=000291070.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 000291070 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 8 11 26 21 35 36 22 7 9 23 24 12 13 10 14 11 25 15 21 22 18 27 19 28 16 29 17 30 17 31 32 20 33 20 34 1.7259 1.2349 1.3957 1.4288 1.0491 1.3922 1.0096 1.0022 1.1552 1.5078 1.4962 1.1138 1.1129 1.4043 1.4033 1.4267 1.4233 1.3485 1.0948 1.4099 1.4793 1.4444 1.3964 1.0908 1.3973 1.0893 1.3825 1.0894 1.3858 1.0922 1.4083 1.0921 1.0867 1.3972 1.0903 1.3965 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 11 21 21 35 7 7 7 9 9 23 6 6 12 3 3 10 6 6 11 8 8 15 3 3 9 7 7 18 7 7 19 8 8 16 10 10 17 14 14 17 15 15 16 12 12 20 13 13 20 1 1 18 2 2 4 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 26 26 35 36 36 9 23 24 23 24 24 12 13 13 10 14 14 11 25 25 15 21 21 9 22 22 18 27 27 19 28 28 16 29 29 17 30 30 17 31 31 16 32 32 20 33 33 20 34 34 18 19 19 4 10 10 124.5945 118.5991 116.806 119.0229 124.0021 116.9438 109.8427 110.8088 110.172 109.3588 112.3174 104.2301 119.8036 120.2703 119.9247 119.4981 121.1614 119.3283 124.4053 114.9899 120.5881 118.416 120.3551 121.2234 124.0304 113.2799 122.646 120.3035 120.0902 119.6063 120.2946 120.1976 119.5077 120.3465 119.9789 119.6381 121.7698 119.424 118.805 120.6535 119.9232 119.421 119.4695 120.6745 119.8536 118.7393 120.6494 120.6113 118.7461 120.6554 120.5984 119.0099 118.9985 121.9916 117.0665 123.7232 119.2059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 5 5 22 22 11 11 1 1 -1 -2 179.338 estimate D2E/DX2|estimate D2E/DX2 179.9877 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 11 11 26 26 8 8 26 26 35 35 36 36 9 9 23 23 24 24 7 7 23 23 24 24 6 6 13 13 6 6 12 12 3 3 14 14 3 3 10 10 6 6 25 25 8 8 21 21 8 8 15 15 7 7 27 27 7 7 28 28 8 8 29 29 10 10 30 30 14 14 31 31 12 12 33 33 13 13 34 34 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 8 11 11 11 11 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 10 14 10 14 9 22 9 22 2 10 2 10 12 13 12 13 12 13 11 25 11 25 11 25 18 27 18 27 19 28 19 28 15 21 15 21 16 29 16 29 3 22 3 22 17 30 17 30 2 4 2 4 20 33 20 33 20 34 20 34 17 31 17 31 16 32 16 32 15 32 15 32 1 19 1 19 1 18 1 18 -169.2474 12.03 10.9903 -167.7324 47.3089 -135.0433 -132.9248 44.7229 -0.6777 -179.9474 177.226 -2.0438 -86.5243 93.0445 152.5357 -27.8956 37.7156 -142.7157 107.1741 -71.3401 -131.0164 50.4694 -15.8108 165.6749 179.6992 -0.3517 0.129 -179.9219 -179.705 0.3563 -0.1368 179.9245 -177.3411 1.8116 1.4052 -179.4421 178.1014 0.3074 -0.6233 -178.4174 -179.4633 3.103 -1.0276 -178.4614 -1.5084 178.0954 179.3465 -1.0496 -13.7106 165.5075 165.4179 -15.3639 -0.0855 179.8542 179.9652 -0.0951 0.101 -179.8312 -179.9599 0.108 -0.1185 -179.5669 177.6831 -1.7653 0.7851 -179.7793 -178.8212 0.6144 0.0515 -179.3888 179.5026 0.0623 -179.9345 0.0513 0.1258 -179.8885 179.9268 -0.0589 -0.141 179.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11417 LenP2D= 36181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.73D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00248 0.00770 0.01118 0.01512 0.01544 0.01628 0.01660 0.01707 0.01780 0.01818 0.01936 0.02028 0.02041 0.02051 0.02083 0.02099 0.02114 0.02123 0.02128 0.02132 0.02141 0.02147 0.02150 0.02168 0.02211 0.02708 0.02918 0.03854 0.04954 0.05958 0.06456 0.06627 0.08259 0.10000 0.13166 0.14040 0.15290 0.15930 0.15974 0.15995 0.16000 0.16003 0.16009 0.16017 0.16053 0.16092 0.16156 0.18933 0.21952 0.22013 0.22179 0.22482 0.22623 0.23295 0.23483 0.24146 0.24520 0.24719 0.25005 0.25181 0.25853 0.26999 0.29480 0.31683 0.32122 0.32299 0.32611 0.33617 0.34382 0.34554 0.34576 0.34731 0.34770 0.34827 0.34901 0.35205 0.35690 0.36191 0.37625 0.39022 0.39862 0.40956 0.41692 0.41790 0.42679 0.43543 0.44328 0.45127 0.45459 0.46033 0.46211 0.46366 0.46766 0.47371 0.47567 0.49653 0.50020 0.55512 0.82418 0.86295 1.25793 RFO step: Lambda=-1.58437710D-08. 1 2 0.00107791 0.00000045 0.00000025 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.45053 2.43332 2.64342 2.67122 1.97915 2.61031 1.92625 1.92062 2.26043 2.89495 2.85968 2.09435 2.09090 2.68211 2.67686 2.73493 2.69899 2.60178 2.07082 2.68711 2.82198 2.74118 2.66790 2.07202 2.67317 2.07197 2.65185 2.06384 2.65478 2.07167 2.67866 2.07046 2.06741 2.66272 2.06730 2.65844 2.06709 2.24536 1.96115 2.07529 2.04536 2.15184 2.08136 1.96168 1.89770 1.91944 1.90169 1.92002 1.86030 2.10147 2.11327 2.06844 2.07378 2.14161 2.06682 2.18490 2.02461 2.07367 2.07427 2.09695 2.11178 2.21813 1.97741 2.08706 2.11523 2.08836 2.07958 2.11562 2.08986 2.07771 2.11307 2.08787 2.08120 2.12999 2.08877 2.06366 2.10872 2.07979 2.09452 2.07329 2.10365 2.10605 2.07118 2.10998 2.10202 2.07058 2.10964 2.10297 2.07840 2.07947 2.12532 2.07560 2.13773 2.06983 3.14883 3.14593 -2.91292 0.27668 0.17048 -2.92311 0.50078 -2.67803 -2.57933 0.52504 -0.03063 3.11729 3.00670 -0.12857 -1.03035 2.11523 -3.13723 0.00835 1.11512 -2.02249 2.12505 -1.01340 -2.05356 1.09118 -0.02009 3.12465 -3.13536 -0.00134 0.00235 3.13637 3.13854 -0.00125 0.00086 -3.13893 -3.07540 0.04562 0.02026 3.14128 3.08336 -0.00856 -0.01041 -3.10233 -3.11190 0.06900 0.02646 -3.07582 -0.02316 3.07561 3.13919 -0.04523 -0.24814 2.88689 2.87243 -0.27572 -0.00513 3.13337 -3.13919 -0.00069 -0.00117 -3.14153 3.13863 -0.00173 0.00246 -3.12018 3.09457 -0.02807 0.01514 3.13617 -3.08422 0.03681 -0.00448 -3.12548 3.11800 -0.00300 -3.13739 0.00483 0.00728 -3.13368 3.14049 -0.00173 -0.00233 3.13864 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 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0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00005 -0.00003 -0.00003 0.00005 0.00001 0.00007 0.00003 -0.00004 0.00001 -0.00007 -0.00002 -0.00006 0.00000 0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00003 0.00006 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00010 -0.00004 -0.00006 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00001 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0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00001 -0.00008 -0.00002 0.00002 0.00004 -0.00002 0.00006 0.00003 -0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00006 0.00009 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00003 0.00006 -0.00008 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 -0.00006 -0.00005 -0.00001 0.00006 -0.00015 0.00012 0.00017 0.00025 -0.00009 -0.00001 -0.00045 -0.00035 -0.00017 -0.00007 -0.00011 0.00011 0.00026 0.00048 0.00113 0.00124 0.00114 0.00126 0.00106 0.00118 -0.00066 -0.00044 -0.00071 -0.00049 -0.00062 -0.00040 0.00008 0.00015 -0.00004 0.00004 -0.00008 -0.00008 0.00003 0.00003 -0.00016 -0.00016 -0.00024 -0.00024 0.00010 0.00008 0.00018 0.00016 0.00047 0.00037 0.00024 0.00013 0.00013 0.00014 0.00013 0.00015 0.00026 0.00003 0.00026 0.00003 0.00001 0.00002 -0.00006 -0.00006 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00011 -0.00009 -0.00009 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 3.45044 2.43333 2.64343 2.67121 1.97912 2.61028 1.92625 1.92061 2.26047 2.89499 2.85973 2.09432 2.09090 2.68213 2.67685 2.73493 2.69900 2.60179 2.07081 2.68711 2.82203 2.74120 2.66788 2.07202 2.67315 2.07198 2.65185 2.06384 2.65478 2.07167 2.67866 2.07046 2.06742 2.66274 2.06732 2.65845 2.06710 2.24538 1.96112 2.07527 2.04533 2.15189 2.08137 1.96159 1.89769 1.91946 1.90173 1.92000 1.86037 2.10150 2.11326 2.06842 2.07383 2.14155 2.06684 2.18487 2.02462 2.07369 2.07423 2.09693 2.11184 2.21822 1.97737 2.08702 2.11523 2.08836 2.07958 2.11563 2.08986 2.07769 2.11309 2.08783 2.08122 2.13001 2.08882 2.06358 2.10869 2.07981 2.09453 2.07330 2.10365 2.10605 2.07122 2.10997 2.10199 2.07062 2.10963 2.10294 2.07844 2.07949 2.12525 2.07555 2.13772 2.06989 3.14869 3.14605 -2.91274 0.27693 0.17039 -2.92312 0.50034 -2.67838 -2.57950 0.52497 -0.03074 3.11740 3.00696 -0.12809 -1.02922 2.11647 -3.13608 0.00961 1.11618 -2.02131 2.12438 -1.01384 -2.05427 1.09070 -0.02071 3.12425 -3.13528 -0.00118 0.00231 3.13641 3.13846 -0.00134 0.00089 -3.13890 -3.07556 0.04545 0.02002 3.14104 3.08346 -0.00848 -0.01023 -3.10217 -3.11143 0.06936 0.02670 -3.07569 -0.02303 3.07575 3.13933 -0.04508 -0.24788 2.88692 2.87268 -0.27570 -0.00511 3.13339 -3.13925 -0.00075 -0.00118 -3.14158 3.13863 -0.00178 0.00246 -3.12020 3.09458 -0.02808 0.01518 3.13620 -3.08419 0.03683 -0.00459 -3.12558 3.11791 -0.00307 -3.13738 0.00484 0.00729 -3.13367 3.14047 -0.00175 -0.00230 3.13866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.004109 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.084979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 8 11 26 21 35 36 22 7 9 23 24 12 13 10 14 11 25 15 21 22 18 27 19 28 16 29 17 30 17 31 32 20 33 20 34 1.8259 1.2877 1.3988 1.4135 1.0473 1.3813 1.0193 1.0163 1.1962 1.5319 1.5133 1.1083 1.1065 1.4193 1.4165 1.4473 1.4282 1.3768 1.0958 1.422 1.4933 1.4506 1.4118 1.0965 1.4146 1.0964 1.4033 1.0921 1.4048 1.0963 1.4175 1.0956 1.094 1.4091 1.094 1.4068 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 11 21 21 35 7 7 7 9 9 23 6 6 12 3 3 10 6 6 11 8 8 15 3 3 9 7 7 18 7 7 19 8 8 16 10 10 17 14 14 17 15 15 16 12 12 20 13 13 20 1 1 18 2 2 4 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 26 26 35 36 36 9 23 24 23 24 24 12 13 13 10 14 14 11 25 25 15 21 21 9 22 22 18 27 27 19 28 28 16 29 29 17 30 30 17 31 31 16 32 32 20 33 33 20 34 34 18 19 19 4 10 10 128.6494 112.3654 118.9051 117.1903 123.2913 119.253 112.3957 108.7304 109.9758 108.9589 110.0089 106.5875 120.4053 121.0814 118.5128 118.8191 122.7054 118.4202 125.1855 116.0016 118.8126 118.8467 120.1462 120.9963 127.0893 113.2975 119.5798 121.1936 119.6541 119.1509 121.216 119.7399 119.044 121.07 119.626 119.2437 122.0393 119.6776 118.2392 120.8207 119.1634 120.007 118.7909 120.5305 120.6679 118.6697 120.8931 120.437 118.6356 120.8733 120.4911 119.0835 119.1448 121.7717 118.9234 122.4832 118.5924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 5 22 11 1 -1 180.4148 -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 11 11 26 26 8 8 26 26 35 35 36 36 9 9 23 23 24 24 7 7 23 23 24 24 6 6 13 13 6 6 12 12 3 3 14 14 3 3 10 10 6 6 25 25 8 8 21 21 8 8 15 15 7 7 27 27 7 7 28 28 8 8 29 29 10 10 30 30 14 14 31 31 12 12 33 33 13 13 34 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 8 11 11 11 11 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 10 14 10 14 9 22 9 22 2 10 2 10 12 13 12 13 12 13 11 25 11 25 11 25 18 27 18 27 19 28 19 28 15 21 15 21 16 29 16 29 3 22 3 22 17 30 17 30 2 4 2 4 20 33 20 33 20 34 20 34 17 31 17 31 16 32 16 32 15 32 15 32 1 19 1 19 1 18 1 -166.8978 15.8527 9.7676 -167.4819 28.6927 -153.44 -147.7845 30.0828 -1.7548 178.6073 172.2714 -7.3665 -59.0347 121.1936 -179.7498 0.4785 63.8915 -115.8802 121.7563 -58.0634 -117.6602 62.5202 -1.1513 179.0291 -179.6428 -0.0766 0.1347 179.7009 179.825 -0.0717 0.0491 -179.8476 -176.2077 2.6136 1.1608 179.9821 176.6635 -0.4902 -0.5964 -177.7502 -178.299 3.9534 1.516 -176.2317 -1.3268 176.2193 179.8624 -2.5915 -14.2176 165.4067 164.5779 -15.7978 -0.2938 179.5288 -179.8622 -0.0396 -0.067 -179.9966 179.8304 -0.0991 0.1412 -178.773 177.3057 -1.6085 0.8674 179.6892 -176.7126 2.1092 -0.2569 -179.077 178.6482 -0.1719 -179.7593 0.2768 0.4172 -179.5466 179.9369 -0.0993 -0.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:17,16,15,14,12,13,6,18,19,9,22,7,20,11,10,8,21,1,5,4,3,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,22.1/rA:36ClO1NNN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s3;s6;s8;s3s9;s7;s7;s8;s10;s14;s15s16;s12;s13;s1s18s19;s2s4s10;s5s11;s6;s6;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.881918 0.000000 8.326991 2.625136 0.000000 11.867552 2.242273 4.234216 0.000000 8.227968 5.111290 3.429078 7.223579 0.000000 6.010504 6.295026 3.848396 7.855420 3.715773 0.000000 4.502686 7.257981 4.663881 8.652168 4.536054 1.507844 0.000000 8.164175 2.905479 1.395684 3.765762 4.633932 4.562189 5.058166 0.000000 6.663273 4.913474 2.452793 6.376034 3.512621 1.496213 2.458421 3.111802 0.000000 9.411808 2.396170 2.438091 2.477115 5.725813 5.910323 6.455781 1.426686 4.427126 0.000000 7.433355 3.909312 1.428750 5.627290 2.599561 2.517374 3.442996 2.500721 1.348490 3.776150 0.000000 3.989432 7.599648 4.992091 9.072679 4.307943 2.520064 1.404343 5.365340 3.259141 6.783194 3.814379 0.000000 3.989726 8.106474 5.571012 9.251475 5.908241 2.525085 1.403297 5.727075 3.323551 7.041049 4.506698 2.430565 0.000000 6.958111 4.321453 2.455520 4.926679 5.121940 4.380676 4.448528 1.423313 3.127650 2.459777 2.954338 4.673491 4.926521 0.000000 9.555456 3.645669 3.711895 2.907509 6.943885 6.845196 7.162673 2.436737 5.404001 1.409907 4.933918 7.449498 7.562360 2.794940 0.000000 7.204732 5.091125 3.713023 5.125205 6.451522 5.586376 5.447767 2.434250 4.406709 2.821104 4.334834 5.628210 5.675701 1.382534 2.413247 0.000000 8.573189 4.827170 4.214927 4.286468 7.266441 6.724480 6.753171 2.819675 5.410466 2.442472 5.170710 6.976815 6.988040 2.424846 1.385790 1.408255 0.000000 2.696218 8.704737 6.108284 10.021122 5.547230 3.806633 2.429207 6.258083 4.490009 7.629049 5.063528 1.396387 2.809005 5.325736 8.096456 6.018529 7.415002 0.000000 2.695465 9.153541 6.592949 10.184788 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0.000000 7.895934 3.817651 1.413548 5.591684 2.646713 2.566457 3.647439 2.534709 1.376800 3.798644 0.000000 4.108304 7.520834 4.941309 9.011371 4.917584 2.561674 1.419311 5.285329 3.112008 6.719584 3.893279 0.000000 4.109645 8.607997 6.068189 9.979209 6.102466 2.567879 1.416533 6.426119 3.640338 7.818177 4.900973 2.437306 0.000000 7.689673 4.350241 2.481052 4.933001 5.491985 4.532270 4.795523 1.428245 3.180725 2.470224 3.071423 4.605205 5.773568 0.000000 10.394705 3.705120 3.739296 2.905960 7.109447 7.012680 7.527514 2.470287 5.520857 1.421958 4.996094 7.393113 8.483706 2.813195 0.000000 8.093922 5.145343 3.756752 5.139074 6.865111 5.785534 5.856695 2.465333 4.496577 2.842180 4.471002 5.574761 6.673703 1.403301 2.429198 0.000000 9.495099 4.900407 4.264067 4.304450 7.589090 6.929406 7.165905 2.866658 5.530628 2.472864 5.286284 6.928967 8.004575 2.452924 1.404849 1.417488 0.000000 2.796555 8.757464 6.187317 10.116905 6.239850 3.867306 2.466422 6.345158 4.438057 7.736610 5.246500 1.411792 2.826957 5.446378 8.230315 6.167837 7.568236 0.000000 2.795553 9.716427 7.128585 10.995682 7.221854 3.873772 2.466698 7.331082 4.827939 8.716114 6.040486 2.827424 1.414578 6.472335 9.230229 7.183601 8.571074 2.460063 0.000000 1.825940 9.759990 7.156009 11.037078 7.256454 4.354916 2.822998 7.273880 5.125827 8.658689 6.159178 2.426385 2.426406 6.308736 9.095958 6.936777 8.353733 1.409053 1.406785 0.000000 11.328811 1.287656 2.872853 1.381314 5.737754 6.671589 7.628316 2.548603 5.211985 1.493327 4.247744 7.687671 8.742667 3.842727 2.537532 4.335483 3.837610 8.824178 9.765620 9.780264 0.000000 8.386092 4.177650 2.392528 6.284320 1.196167 2.966196 4.118203 3.709047 2.443654 4.813659 1.450568 4.281523 5.431485 4.364535 6.103684 5.754667 6.515777 5.656195 6.579976 6.649364 4.948422 0.000000 6.625006 6.749999 4.507369 8.313665 4.359089 1.108283 2.159983 5.251577 2.146642 6.542011 3.251329 3.458575 2.624241 5.186692 7.520546 6.385471 7.472237 4.626149 4.037163 4.829942 7.103362 3.667825 0.000000 6.637129 6.360640 4.100098 8.230824 2.934417 1.106456 2.174673 5.088478 2.158722 6.438246 2.686668 2.892613 3.260449 5.154369 7.535728 6.482313 7.575545 4.218580 4.484208 4.842528 6.908789 2.497106 1.775579 0.000000 6.827540 5.154856 2.762599 6.313128 4.577239 2.223701 2.853615 2.955133 1.095833 4.248170 2.133236 3.455483 3.691588 2.692699 5.042509 3.841309 4.898694 4.597682 4.779592 5.133977 5.130793 3.435141 2.579950 3.118710 0.000000 9.792580 1.709911 1.047321 3.695573 3.416005 4.665675 5.748773 2.041703 3.363562 2.519985 2.127479 5.851644 6.980457 3.354871 3.928119 4.497373 4.741050 7.126354 8.088441 8.128184 2.359177 2.592133 5.204284 4.700578 3.711943 0.000000 4.965283 6.803066 4.306435 8.380246 4.203975 2.761817 2.180964 4.721826 2.958731 6.130919 3.352799 1.096466 3.433414 4.188563 6.870508 5.241936 6.520425 2.168750 3.923866 3.418700 7.031101 3.605024 3.825204 2.854290 3.474598 5.150214 0.000000 4.965591 8.806843 6.377714 10.149119 6.401744 2.774762 2.179373 6.790947 3.889157 8.127898 5.201468 3.434416 1.096440 6.257553 8.835454 7.173579 8.434235 3.923366 2.170063 3.417662 8.963761 5.738692 2.366845 3.493278 3.884153 7.236390 4.344785 0.000000 6.655934 5.031762 2.733463 5.906506 5.157723 3.728165 3.784830 2.185134 2.579579 3.463464 2.791991 3.532078 4.775124 1.092136 3.904480 2.158573 3.435034 4.366067 5.429204 5.233154 4.728335 4.043572 4.469210 4.391746 2.158137 3.741609 3.197944 5.350851 0.000000 11.456055 4.013284 4.626275 2.584349 7.926785 8.051261 8.612832 3.466326 6.547795 2.183447 5.950861 8.481165 9.565838 3.908412 1.096280 3.415272 2.152404 9.312861 10.318276 10.183440 2.753798 6.980001 8.527878 8.545083 6.082553 4.630324 7.933298 9.890729 4.998956 0.000000 7.448969 6.218568 4.637489 6.211163 7.520038 6.049269 5.844675 3.450244 4.938463 3.937716 5.136455 5.463818 6.511590 2.160590 3.425185 1.095641 2.182450 5.815641 6.815776 6.478949 5.430999 6.415563 6.653539 6.815921 4.217491 5.462470 5.269226 7.079088 2.470893 4.321310 0.000000 9.969641 5.850397 5.357656 4.949548 8.666250 7.901570 8.030042 3.960599 6.542300 3.461747 6.363464 7.744897 8.783511 3.444693 2.175322 2.188185 1.094029 8.250536 9.239090 8.975236 4.712144 7.597396 8.427241 8.588099 5.848380 5.812857 7.383769 9.225047 4.336939 2.479681 2.523460 0.000000 2.924542 9.064474 6.577343 10.388764 6.630683 4.746064 3.459945 6.654690 5.153053 7.988689 5.767802 2.185382 3.920889 5.713821 8.400288 6.320210 7.687374 1.093970 3.447829 2.178069 9.104697 6.110286 5.598889 4.989962 5.330507 7.484085 2.507650 5.017271 4.690143 9.453588 5.907919 8.307461 0.000000 2.924721 10.649496 8.085082 11.858785 8.204602 4.754216 3.459487 8.249875 5.736973 9.603747 7.005370 3.921260 2.187595 7.362529 10.066860 7.990673 9.360763 3.448458 1.093857 2.176506 10.665555 7.569109 4.724358 5.383371 5.603208 9.046209 5.017686 2.508261 6.352987 11.142861 7.561104 9.974247 4.346658 0.000000 13.374656 2.479857 4.818463 1.019326 7.248947 8.519645 9.583024 4.591288 7.103314 3.388359 6.119676 9.712985 10.665261 5.835084 3.917757 6.129392 5.319359 10.873662 11.740202 11.813559 2.057626 6.635692 8.837339 8.699430 7.022306 4.107342 9.050139 10.794253 6.761790 3.538712 7.208932 5.949485 11.157550 12.610942 0.000000 12.722815 3.233125 4.818798 1.016347 7.844877 8.436156 9.302775 4.104371 6.940620 2.697118 6.178418 9.383501 10.286117 5.047975 2.625185 4.986857 3.950016 10.411654 11.239003 11.276293 2.117114 7.019972 8.767606 8.815564 6.611801 4.447910 8.811156 10.454236 6.089449 2.019313 6.001731 4.414358 10.673299 12.061665 1.756272 0.000000 0.4614130 0.1070854 0.0918443 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= 243 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11208 LenP2D= 35368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 238 238 239 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1354.08284823190 -1354.06211178260 0.020736449296 -1354.33177804058 -0.269666257976 -1354.34427388916 -0.012495848584 -1354.45377078048 -0.109496891316 -1354.46125540481 -0.007484624327 -1354.46259543744 -0.001340032637 -1354.46270457545 -0.000109138010 -1354.46275345362 -0.000048878167 -1354.46275774543 -0.000004291810 -1354.46279720657 -0.000039461138 -1354.46280280123 -0.000005594657 -1354.46280152878 0.000001272442 -1354.46280305401 -0.000001525226 -1354.46280307277 -0.000000018758 -1354.46280307354 -0.000000000772 -1354.46280307358 -0.000000000044 -1354.46280307360 -0.000000000014 -1354.46280307 18 1.349732097342e+03 -6.588189874067e+03 2.177440352456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. 8.77698423e-01 1.62334487e+00 -1.47555078e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029468655 0.031111243 0.017291149 -0.015733450 -0.065649301 0.010177376 -0.006420141 -0.012259499 0.002758859 -0.005944768 0.005942384 0.002320151 -0.015745697 -0.069727828 0.059295495 -0.005286485 -0.017997316 -0.006591320 -0.000244448 -0.006809643 -0.005396226 -0.001975511 -0.011368811 -0.000298457 -0.011874977 -0.000116472 -0.013301295 0.003531702 0.002387758 -0.000333722 0.025765505 -0.002942344 0.008592263 0.002908186 -0.003292866 0.003856439 0.000943287 0.000589722 -0.003830198 -0.004536261 -0.009594562 0.000259492 0.010602313 -0.000943368 -0.003087797 -0.002655615 0.012477995 0.001185252 -0.001859216 0.012724153 0.001193598 0.000378394 -0.001511425 0.007710217 -0.001836880 0.004633983 -0.006209858 0.014182913 -0.014787249 -0.008547310 0.023163257 0.044826911 -0.011454278 0.011357995 0.066389770 -0.059281972 0.001013854 0.004316552 0.002621623 0.003755852 0.005098289 0.000961535 0.003909336 0.001149596 0.001363031 -0.000585157 0.014949642 0.000275168 0.001379177 -0.002657183 0.001703495 0.000691785 -0.000837615 -0.004526237 -0.001585937 -0.001018671 0.000026999 0.002193900 0.001612679 0.000927250 -0.002248571 0.000991636 0.000849020 0.001849067 0.004975595 0.000314637 -0.001167255 0.000606395 0.002379359 -0.001841630 0.002317536 -0.000999994 0.002452326 -0.009129472 0.000843034 0.000931806 0.013541785 -0.003046777 0.069727828 0.016677184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1354.48181101167 -1354.48189654341 -0.000085531736 -1354.48189635374 0.000000189667 -1354.48204365440 -0.000147300664 -1354.48204373288 -0.000000078480 -1354.48204019405 0.000003538837 -1354.48204803236 -0.000007838317 -1354.48204814382 -0.000000111459 -1354.48204814442 -0.000000000594 -1354.48204814491 -0.000000000488 -1354.48204814492 -0.000000000012 -1354.48204814496 -0.000000000044 -1354.48204814 12 1.348655007751e+03 -6.506324501980e+03 2.137093198200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O 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0.91293 0.75889 0.15779 0.01162 0.24096 1.17444 0.81410 0.75829 0.53747 0.92753 0.92985 0.73948 0.04031 0.07453 0.23362 1.17436 0.81418 0.75026 0.53262 0.90604 0.93251 0.78179 0.00462 0.13949 0.24608 1.17438 0.81409 0.75382 0.52270 0.85854 0.82246 0.93511 0.01791 0.15292 0.15685 1.17439 0.81409 0.75399 0.51592 0.89254 0.82417 0.89867 0.17402 0.16046 -0.01299 1.17451 0.81400 0.75102 0.65006 0.81043 0.79884 0.92045 0.05147 0.14342 0.00059 1.17456 0.81398 0.79117 0.23947 0.85765 0.87756 0.74151 0.06980 0.07846 0.15619 1.17460 0.81358 0.78674 0.36637 0.78969 0.92378 0.81094 0.26184 0.15127 0.20798 0.50890 0.26505 0.50794 0.24031 0.51386 0.20571 0.45624 0.15693 0.51348 0.23972 0.51515 0.24592 0.51499 0.21861 0.51867 0.27624 0.51524 0.25034 0.51515 0.25025 0.51139 0.23217 0.51153 0.23259 0.48618 0.17108 0.49289 0.18283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.058672 -0.334336 -0.495998 -0.627893 -0.008863 -0.639564 0.536905 0.295294 -0.268425 0.117396 0.343567 -0.373762 -0.446226 -0.358918 -0.313562 -0.229616 -0.281962 -0.208781 -0.195263 -0.114806 0.199649 -0.286792 0.226050 0.251746 0.280431 0.386828 0.246802 0.238931 0.266405 0.205083 0.234419 0.234595 0.256439 0.255877 0.342743 0.324279 0.00000 1.46993324e+00 1.95008022e+00 -1.17932300e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7362 4.9566 -2.9975 6.8929 -115.6253 -151.8952 -131.8143 17.6068 0.9196 5.2000 17.4863 -18.7836 1.2973 17.6068 0.9196 5.2000 490.2333 85.8814 6.7137 72.0609 14.6036 -91.7047 25.2291 -11.4592 -14.6054 1.1876 -10271.9770 -2925.9557 -598.6481 723.3250 233.9707 498.4384 -40.4584 290.8236 -137.2052 -2397.6595 -1922.0781 -575.6806 -91.3207 107.9525 102.8522 0 -1354.4820481 4.008E-9 1.141E-5 13.0006107,-13.9651294,0.9645186,13.0902381,0.6836717,3.86606 C01 [X(C17H14Cl1N3O1)] 1.4699332 1.9500802 -1.179323 @ 0.000009711 -0.000008795 -0.000007312 -0.000000384 -0.000008920 -0.000004749 -0.000011285 -0.000015318 0.000025752 -0.000010271 -0.000005515 -0.000012574 -0.000011802 -0.000044857 0.000023281 -0.000016193 -0.000031389 -0.000009361 0.000005877 0.000005419 0.000000002 0.000016751 0.000003637 -0.000015137 0.000000112 0.000010789 -0.000003743 -0.000010264 0.000012822 -0.000004333 0.000010643 0.000011416 -0.000010859 -0.000009866 0.000005630 0.000010459 -0.000000914 0.000001214 0.000007157 -0.000001374 0.000006380 0.000004985 -0.000006992 -0.000009452 -0.000004466 -0.000002172 0.000003098 -0.000002367 -0.000001987 0.000000761 -0.000001880 0.000012684 -0.000010491 -0.000014746 0.000011946 -0.000013394 -0.000001763 -0.000025712 0.000022135 0.000013403 0.000029218 0.000006387 0.000022577 0.000018711 0.000039828 -0.000018193 0.000000364 0.000007467 0.000007154 0.000005330 0.000002792 0.000004303 0.000002431 -0.000007178 -0.000004129 -0.000007925 0.000009463 -0.000000886 0.000001618 0.000003893 0.000001714 -0.000002918 -0.000003232 -0.000000873 0.000000880 -0.000003946 -0.000000058 -0.000003240 0.000009786 -0.000001801 0.000000046 0.000000424 -0.000002406 0.000000381 0.000001514 -0.000004987 -0.000001258 0.000003387 0.000002616 -0.000001364 0.000000931 -0.000002212 -0.000000296 -0.000002346 0.000001227 -0.000000488 -0.000004343 0.000004203 297.6543999999998 AuxInfo=1/0/N:17,16,15,14,12,13,6,18,19,9,22,7,20,11,10,8,21,1,5,4,3,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,22.1/rA:36ClO1NNN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s3;s6;s8;s3s9;s7;s7;s8;s10;s14;s15s16;s12;s13;s1s18s19;s2s4s10;s5s11;s6;s6;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000291070 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6543999999998 0 1 AuxInfo=1/0/N:17,16,15,14,12,13,6,18,19,9,22,7,20,11,10,8,21,1,5,4,3,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,22.1/rA:36ClO1NNN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s3;s6;s8;s3s9;s7;s7;s8;s10;s14;s15s16;s12;s13;s1s18s19;s2s4s10;s5s11;s6;s6;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29091.inp" -scrdir="/scratch/" chk=000291070-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 000291070 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000042 0.099177 0.028611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.379581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.0942917728 256 596 256 81 81 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:17,16,15,14,12,13,6,18,19,9,22,7,20,11,10,8,21,1,5,4,3,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,22.1/rA:36ClO1NNN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s3;s6;s8;s3s9;s7;s7;s8;s10;s14;s15s16;s12;s13;s1s18s19;s2s4s10;s5s11;s6;s6;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.389807 0.000000 8.806871 2.607296 0.000000 12.552943 2.299248 4.234242 0.000000 8.955754 4.790025 3.457256 7.026986 0.000000 6.180851 6.314025 3.899579 7.958704 3.715843 0.000000 4.648937 7.419558 4.854106 8.921731 4.815336 1.531940 0.000000 8.789650 2.930625 1.398837 3.778441 4.792160 4.655992 5.324483 0.000000 6.899798 4.975218 2.498201 6.491888 3.536477 1.513278 2.530487 3.164398 0.000000 10.119022 2.439973 2.450123 2.472330 5.790045 6.032946 6.756621 1.447263 4.525132 0.000000 7.895933 3.817651 1.413548 5.591684 2.646712 2.566457 3.647438 2.534709 1.376800 3.798645 0.000000 4.108304 7.520835 4.941309 9.011372 4.917584 2.561674 1.419311 5.285329 3.112008 6.719584 3.893279 0.000000 4.109645 8.607997 6.068189 9.979209 6.102466 2.567879 1.416534 6.426118 3.640338 7.818177 4.900972 2.437306 0.000000 7.689673 4.350241 2.481052 4.933000 5.491985 4.532271 4.795523 1.428244 3.180726 2.470224 3.071424 4.605206 5.773568 0.000000 10.394705 3.705120 3.739297 2.905960 7.109448 7.012680 7.527514 2.470288 5.520857 1.421958 4.996095 7.393113 8.483706 2.813195 0.000000 8.093922 5.145343 3.756752 5.139073 6.865111 5.785534 5.856694 2.465333 4.496577 2.842180 4.471002 5.574761 6.673702 1.403300 2.429199 0.000000 9.495099 4.900407 4.264067 4.304449 7.589090 6.929406 7.165905 2.866658 5.530628 2.472864 5.286285 6.928967 8.004574 2.452923 1.404849 1.417488 0.000000 2.796555 8.757464 6.187316 10.116905 6.239850 3.867305 2.466421 6.345158 4.438057 7.736611 5.246500 1.411791 2.826957 5.446378 8.230316 6.167838 7.568237 0.000000 2.795553 9.716427 7.128584 10.995681 7.221854 3.873771 2.466698 7.331081 4.827939 8.716114 6.040486 2.827424 1.414578 6.472335 9.230229 7.183601 8.571073 2.460063 0.000000 1.825940 9.759990 7.156008 11.037077 7.256453 4.354916 2.822998 7.273879 5.125826 8.658689 6.159178 2.426385 2.426406 6.308736 9.095958 6.936776 8.353733 1.409052 1.406785 0.000000 11.328811 1.287655 2.872853 1.381314 5.737753 6.671589 7.628315 2.548604 5.211985 1.493327 4.247744 7.687672 8.742666 3.842727 2.537532 4.335483 3.837610 8.824178 9.765619 9.780263 0.000000 8.386091 4.177650 2.392528 6.284320 1.196167 2.966196 4.118202 3.709046 2.443654 4.813659 1.450567 4.281523 5.431485 4.364536 6.103684 5.754666 6.515777 5.656194 6.579975 6.649363 4.948422 0.000000 6.625007 6.749999 4.507369 8.313665 4.359089 1.108283 2.159983 5.251577 2.146642 6.542011 3.251328 3.458576 2.624241 5.186692 7.520546 6.385471 7.472237 4.626149 4.037163 4.829942 7.103361 3.667824 0.000000 6.637129 6.360641 4.100098 8.230824 2.934417 1.106456 2.174673 5.088478 2.158723 6.438247 2.686668 2.892613 3.260449 5.154370 7.535729 6.482313 7.575545 4.218579 4.484208 4.842528 6.908790 2.497106 1.775579 0.000000 6.827539 5.154856 2.762599 6.313128 4.577239 2.223701 2.853614 2.955132 1.095833 4.248171 2.133236 3.455484 3.691587 2.692699 5.042510 3.841309 4.898694 4.597682 4.779592 5.133977 5.130793 3.435141 2.579950 3.118710 0.000000 9.792580 1.709911 1.047321 3.695573 3.416005 4.665675 5.748772 2.041703 3.363562 2.519985 2.127479 5.851644 6.980457 3.354871 3.928119 4.497372 4.741050 7.126354 8.088441 8.128184 2.359177 2.592133 5.204283 4.700578 3.711943 0.000000 4.965283 6.803067 4.306435 8.380246 4.203975 2.761817 2.180964 4.721826 2.958732 6.130920 3.352798 1.096466 3.433414 4.188564 6.870509 5.241936 6.520426 2.168750 3.923866 3.418699 7.031101 3.605023 3.825204 2.854290 3.474598 5.150214 0.000000 4.965590 8.806843 6.377714 10.149119 6.401744 2.774762 2.179373 6.790947 3.889157 8.127899 5.201468 3.434416 1.096440 6.257554 8.835455 7.173579 8.434235 3.923365 2.170063 3.417662 8.963761 5.738692 2.366845 3.493278 3.884153 7.236390 4.344785 0.000000 6.655934 5.031762 2.733462 5.906506 5.157723 3.728164 3.784830 2.185134 2.579579 3.463465 2.791991 3.532078 4.775123 1.092136 3.904480 2.158573 3.435034 4.366067 5.429204 5.233154 4.728335 4.043571 4.469210 4.391746 2.158137 3.741609 3.197944 5.350851 0.000000 11.456055 4.013283 4.626275 2.584349 7.926784 8.051261 8.612831 3.466326 6.547794 2.183446 5.950861 8.481164 9.565837 3.908411 1.096279 3.415271 2.152403 9.312861 10.318275 10.183439 2.753798 6.980000 8.527878 8.545083 6.082553 4.630324 7.933298 9.890729 4.998955 0.000000 7.448969 6.218568 4.637489 6.211163 7.520037 6.049268 5.844675 3.450243 4.938463 3.937715 5.136455 5.463818 6.511590 2.160590 3.425185 1.095641 2.182450 5.815641 6.815776 6.478948 5.430998 6.415563 6.653539 6.815921 4.217491 5.462470 5.269226 7.079088 2.470894 4.321309 0.000000 9.969641 5.850396 5.357656 4.949548 8.666250 7.901570 8.030042 3.960599 6.542300 3.461747 6.363465 7.744897 8.783511 3.444693 2.175322 2.188185 1.094029 8.250537 9.239090 8.975235 4.712144 7.597396 8.427241 8.588100 5.848380 5.812857 7.383770 9.225048 4.336939 2.479680 2.523460 0.000000 2.924542 9.064474 6.577343 10.388764 6.630683 4.746063 3.459945 6.654690 5.153053 7.988690 5.767802 2.185381 3.920889 5.713822 8.400289 6.320210 7.687374 1.093971 3.447828 2.178068 9.104697 6.110286 5.598889 4.989962 5.330507 7.484085 2.507650 5.017271 4.690143 9.453588 5.907920 8.307462 0.000000 2.924721 10.649497 8.085083 11.858785 8.204602 4.754216 3.459488 8.249875 5.736974 9.603747 7.005370 3.921261 2.187595 7.362530 10.066861 7.990673 9.360763 3.448459 1.093857 2.176506 10.665555 7.569109 4.724359 5.383371 5.603208 9.046209 5.017687 2.508261 6.352987 11.142861 7.561104 9.974247 4.346659 0.000000 13.374655 2.479856 4.818463 1.019326 7.248947 8.519645 9.583023 4.591288 7.103314 3.388358 6.119676 9.712985 10.665260 5.835083 3.917757 6.129391 5.319358 10.873662 11.740201 11.813558 2.057626 6.635692 8.837339 8.699430 7.022305 4.107342 9.050139 10.794252 6.761790 3.538712 7.208932 5.949484 11.157550 12.610942 0.000000 12.722815 3.233125 4.818798 1.016346 7.844876 8.436156 9.302775 4.104372 6.940619 2.697117 6.178418 9.383501 10.286117 5.047974 2.625184 4.986856 3.950016 10.411654 11.239002 11.276292 2.117114 7.019972 8.767605 8.815564 6.611801 4.447910 8.811157 10.454236 6.089449 2.019314 6.001731 4.414358 10.673299 12.061665 1.756271 0.000000 C17H14ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:17,16,15,14,12,13,6,18,19,9,22,7,20,11,10,8,21,1,5,4,3,2/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,22.1/rA:36ClO1NNN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s3;s6;s8;s3s9;s7;s7;s8;s10;s14;s15s16;s12;s13;s1s18s19;s2s4s10;s5s11;s6;s6;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4614130 0.1070854 0.0918443 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= 13530 NPrTT= 69138 LenC2= 11208 LenP2D= 35368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1354.12561905085 -1354.05591984177 0.069699209082 -1354.33817643936 -0.282256597588 -1354.35279908140 -0.014622642042 -1354.46649299905 -0.113693917647 -1354.47930439668 -0.012811397628 -1354.48156811262 -0.002263715943 -1354.48184948164 -0.000281369025 -1354.48193929046 -0.000089808820 -1354.48194624251 -0.000006952046 -1354.48205957589 -0.000113333378 -1354.48206435693 -0.000004781039 -1354.48206259942 0.000001757506 -1354.48206472379 -0.000002124371 -1354.48206477636 -0.000000052567 -1354.48206477851 -0.000000002146 -1354.48206477881 -0.000000000301 -1354.48206477886 -0.000000000055 -1354.48206477887 -0.000000000012 -1354.48206478 19 1.348654879561e+03 -6.506324420460e+03 2.137093184347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 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= 720000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 7.71D+02 1.99D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.98D+02 1.99D+00. 108 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.08D+00 9.71D-02. 108 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.46D-03 3.65D-03. 91 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.27D-07 3.06D-05. 18 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.56D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.93D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.259 10.335 235.370 -10.913 -0.445 139.563 551.300 40.659 485.999 -43.647 -15.132 285.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4190.899S 2018-04-11T18:30:35.000+02:00 -100.70486 -18.75416 -14.03833 -14.03446 -14.02523 -10.02689 -9.98944 -9.97637 -9.97228 -9.95710 -9.93746 -9.93278 -9.93196 -9.92983 -9.92702 -9.92678 -9.92669 -9.92400 -9.92367 -9.92257 -9.91949 -9.91859 -9.18388 -7.00961 -6.99593 -6.99559 -0.96485 -0.88764 -0.84541 -0.84293 -0.81486 -0.79203 -0.77361 -0.74521 -0.71062 -0.70389 -0.69574 -0.67690 -0.63691 -0.60434 -0.58274 -0.57154 -0.56932 -0.54949 -0.53712 -0.51757 -0.49977 -0.48068 -0.46977 -0.46335 -0.44282 -0.43727 -0.42221 -0.41985 -0.41636 -0.40176 -0.39530 -0.39049 -0.38447 -0.37534 -0.36823 -0.36258 -0.35585 -0.34767 -0.34349 -0.33587 -0.32808 -0.32554 -0.32026 -0.31052 -0.30869 -0.29737 -0.28850 -0.27092 -0.25215 -0.24673 -0.24591 -0.24394 -0.22812 -0.22308 -0.18728 -0.09109 -0.07996 -0.05731 -0.04938 -0.04034 -0.02465 -0.01737 -0.00368 0.03746 0.05227 0.06748 0.08205 0.08847 0.09013 0.09419 0.09746 0.10477 0.11360 0.12032 0.12530 0.13055 0.14065 0.14252 0.14695 0.15269 0.16116 0.16264 0.17117 0.18257 0.19404 0.19599 0.20411 0.20649 0.21591 0.22234 0.23414 0.24116 0.24556 0.24908 0.26233 0.26782 0.27368 0.27645 0.28422 0.28934 0.29162 0.29484 0.30785 0.31970 0.32449 0.32953 0.33253 0.34052 0.34325 0.34702 0.35431 0.35933 0.36597 0.37026 0.37340 0.37549 0.38258 0.38581 0.38876 0.39208 0.39956 0.40063 0.40355 0.40639 0.41128 0.41940 0.42123 0.42547 0.42825 0.43966 0.44380 0.45098 0.46081 0.48159 0.48910 0.49268 0.50445 0.50705 0.50884 0.51493 0.52146 0.53792 0.54920 0.56845 0.58288 0.59616 0.60145 0.60769 0.61429 0.61891 0.62599 0.63218 0.65717 0.66653 0.67919 0.68367 0.69169 0.70115 0.71057 0.72197 0.74047 0.74985 0.78337 0.78787 0.79859 0.81254 0.84246 0.85228 0.88015 0.89142 0.90532 0.91631 0.92989 0.93993 0.94615 0.95198 0.96302 0.97478 0.98236 1.00660 1.01062 1.03616 1.04653 1.05307 1.07090 1.08614 1.10753 1.13586 1.14412 1.16849 1.17764 1.19205 1.22050 1.24233 1.27887 1.30125 1.34472 1.36359 1.37123 1.37982 1.45520 1.45955 1.51673 1.68708 5.87301 5.90366 5.90835 8.79776 22.25185 22.28597 22.38139 22.49106 22.50446 22.55478 22.56005 22.57547 22.60793 22.61022 22.65114 22.65860 22.67825 22.68305 22.69659 22.76174 22.76813 31.43716 31.48020 31.54358 41.54430 217.69848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.058745 -0.334347 -0.495858 -0.627896 -0.008854 -0.639617 0.536755 0.295220 -0.268319 0.117275 0.343424 -0.373639 -0.446118 -0.358909 -0.313533 -0.229537 -0.282019 -0.208804 -0.195413 -0.114602 0.199703 -0.286787 0.226028 0.251771 0.280447 0.386814 0.246770 0.238917 0.266376 0.205079 0.234399 0.234635 0.256426 0.255913 0.342751 0.324292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N N C C C C C C C C C C C C C C C C C -0.058745 -0.334347 -0.109044 0.039146 -0.008854 -0.161818 0.536755 0.295220 0.012128 0.117275 0.343424 -0.126868 -0.207200 -0.092532 -0.108453 0.004862 -0.047384 0.047622 0.060500 -0.114602 0.199703 -0.286787 0.00000 1.34824018e+00 -1.91686487e+00 1.36461526e+00 3.25259056e+02 1.03353991e+01 2.35369510e+02 -1.09133484e+01 -4.45342226e-01 1.39563005e+02 -0.0013 -0.0010 0.0012 3.2025 4.8196 8.0721 15.0204 16.1952 25.1098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8946 16.1173 25.0742 37.8600 50.1063 73.7625 86.8534 111.4295 130.1584 155.4890 188.5415 226.8915 248.3834 260.5614 287.1547 291.4243 318.9869 344.8694 356.0139 391.4122 406.9017 409.5762 416.7365 438.8463 484.8975 502.0862 510.2079 525.7731 579.7572 581.7811 615.3202 618.3600 626.2025 634.2722 662.3168 691.9186 713.6711 734.7107 748.1611 774.6235 787.7083 805.7825 826.0931 831.5008 849.9442 862.6198 889.7134 898.3957 928.4968 944.3641 954.9438 967.5197 988.8890 1000.0785 1039.8114 1049.3468 1071.6760 1088.2606 1100.0004 1109.7006 1151.9502 1173.6963 1183.1013 1183.6831 1203.0293 1223.9052 1261.6712 1284.7660 1300.9308 1332.7454 1333.2554 1353.6446 1376.2577 1395.6660 1404.7532 1433.3063 1454.2892 1458.1291 1477.3227 1510.4286 1565.0702 1586.7353 1597.6409 1598.6610 1617.1298 1623.2623 1645.4747 2172.9997 2978.1678 3036.7437 3102.7508 3127.0510 3130.1372 3132.1997 3138.8897 3143.0243 3166.8884 3167.8864 3170.9047 3180.9287 3536.3123 3689.4236 5.3269 7.4237 4.7749 6.9346 6.4495 5.8717 5.7878 10.2175 6.0855 5.4333 6.4778 5.1266 5.3851 6.2487 3.9940 4.7698 6.0791 4.5388 4.8928 6.5044 3.5540 3.0160 3.5781 4.0236 1.2922 4.0914 3.1342 3.1932 1.7250 2.2624 6.9206 5.4817 6.8413 6.5858 5.0168 3.7598 3.7079 4.0848 1.8992 2.5107 2.9235 4.5541 1.4415 1.2752 2.4451 2.2562 1.2078 1.4453 1.7375 1.3805 1.4545 1.3719 1.3173 4.2779 2.0416 3.0681 2.7737 2.5535 1.7916 1.8422 1.8199 1.6066 1.0775 1.1186 2.7915 1.9092 1.5963 1.4303 1.3380 2.0714 1.6995 2.9741 6.9928 2.6479 6.7978 2.7141 2.5871 1.1441 2.1954 3.2548 3.2925 7.4177 4.0258 3.5392 2.0375 5.4413 2.1759 12.6392 1.0609 1.0992 1.0834 1.0868 1.0899 1.0898 1.0892 1.0904 1.0958 1.0950 1.0961 1.0961 1.0453 1.1038 0.0007 0.0011 0.0018 0.0059 0.0095 0.0188 0.0257 0.0747 0.0607 0.0774 0.1357 0.1555 0.1957 0.2500 0.1940 0.2387 0.3644 0.3181 0.3654 0.5871 0.3467 0.2981 0.3661 0.4566 0.1790 0.6077 0.4807 0.5201 0.3416 0.4512 1.5438 1.2349 1.5806 1.5610 1.2966 1.0605 1.1127 1.2991 0.6263 0.8876 1.0688 1.7422 0.5796 0.5195 1.0407 0.9891 0.5633 0.6873 0.8825 0.7254 0.7815 0.7567 0.7590 2.5208 1.3006 1.9905 1.8769 1.7818 1.2772 1.3366 1.4229 1.3040 0.8886 0.9234 2.3803 1.6850 1.4972 1.3910 1.3342 2.1678 1.7799 3.2109 7.8037 3.0389 7.9034 3.2851 3.2238 1.4332 2.8231 4.3750 4.7516 11.0034 6.0543 5.3293 3.1394 8.4475 3.4712 35.1633 5.5440 5.9724 6.1450 6.2614 6.2914 6.2992 6.3230 6.3463 6.4750 6.4744 6.4931 6.5347 7.7015 8.8524 0.2826 1.3589 0.1204 3.8477 1.7467 1.6342 4.4607 0.4834 2.8469 2.9990 0.3848 7.3302 7.0543 2.0180 3.7789 5.8909 9.4267 2.0175 3.7435 5.2061 4.3678 0.7958 0.9676 4.4647 120.7261 24.2577 29.3950 14.5341 73.1712 53.9866 10.4726 8.0499 0.9519 13.0875 17.5715 44.0428 7.1045 3.5031 59.0014 17.8719 14.9395 5.0610 41.1488 7.4851 6.3619 13.8816 137.5840 22.2609 14.8178 0.8121 1.3518 1.3108 0.8731 49.6331 4.1472 9.5029 43.7831 2.9343 7.6089 5.0605 1.1054 5.1009 5.0940 4.2963 3.9796 24.6080 1.3408 9.2146 4.8754 141.7271 42.5773 356.5842 1.9705 5.8966 111.1490 14.7882 38.6245 27.7929 76.2149 408.3550 15.4874 17.6644 317.1288 312.1483 102.4491 20.2392 79.1341 18.7296 23.9463 5.7049 454.0894 22.2029 10.1257 7.6984 4.9472 26.8512 19.0030 6.6436 0.8260 5.2343 79.5467 34.4314 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.12 -0.04 -0.08 -0.03 -0.03 -0.10 -0.03 0.00 0.01 -0.03 -0.04 -0.10 -0.06 -0.04 -0.07 0.00 0.06 0.08 0.02 0.05 0.04 -0.05 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