Gaussian 09 GINC-KIMIK2070 CBGUSER 000174592 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 357.53566099999983 0 1 AuxInfo=1/0/N:20,16,12,13,10,11,18,15,8,19,9,17,14,3,2,1,7,6,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.4,20.1/rA:30ClClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s6;s8;s8;s10;s11;s1s9;s9;s12s13;s2s14;s15;s3s17s18;s7;s10;s11;s15;s12;s13;s16;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6418.inp" -scrdir="/scratch/" chk=000174592.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 3 3 3 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 20 20 20 14 17 19 5 6 7 8 9 20 10 11 14 15 12 21 13 22 16 24 16 25 17 18 23 26 19 19 27 28 29 30 1.7358 1.7391 1.7305 1.9628 1.6321 1.6366 1.7838 1.3636 1.4186 1.3863 1.3861 1.3949 1.3949 1.3949 1.0851 1.395 1.0846 1.3948 1.086 1.395 1.0861 1.395 1.3947 1.0819 1.086 1.395 1.3949 1.0872 1.0926 1.0927 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 5 10 6 6 14 8 8 12 8 8 13 10 10 16 11 11 16 1 1 9 9 9 18 12 12 13 2 2 14 15 15 19 3 3 17 7 7 7 28 28 29 5 5 5 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 7 8 7 8 8 9 20 10 11 11 14 15 15 12 21 21 13 22 22 16 24 24 16 25 25 9 17 17 18 23 23 13 26 26 14 19 19 19 27 27 17 18 18 28 29 30 29 30 30 112.8203 112.0271 123.2093 98.2731 104.4557 102.7977 127.0981 120.3186 119.3848 119.3571 121.2581 121.6141 118.387 119.9989 119.373 121.578 119.0346 119.3694 121.5302 119.099 119.9974 120.0004 120.0015 119.9956 120.0086 119.9957 118.3707 121.6292 120.0001 120.0102 123.6009 116.3573 120.0066 119.9953 119.998 120.2115 119.8017 119.9868 119.9926 119.0209 120.985 122.6845 117.3042 120.0113 111.0931 109.6516 108.5204 109.8582 108.8708 108.7993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 8 4 6 8 4 4 6 6 7 7 5 5 5 5 5 5 5 11 11 5 5 10 10 6 6 15 15 6 6 14 14 8 8 21 21 8 8 22 22 10 10 24 24 11 11 25 25 1 1 9 9 9 9 23 23 2 2 14 14 15 15 27 27 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 7 7 7 8 8 8 8 8 8 9 9 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 20 20 20 10 11 10 11 10 11 14 15 28 29 30 12 21 12 21 13 22 13 22 1 17 1 17 18 23 18 23 16 24 16 24 16 25 16 25 13 26 13 26 12 26 12 26 2 19 2 19 19 27 19 27 3 18 3 18 3 17 3 17 76.2339 -165.5787 -59.9953 -74.2558 166.9537 59.9932 -160.3574 19.6156 -30.0067 149.9662 72.1707 -107.8564 -179.9974 -0.0053 39.9947 -81.6299 159.6521 179.9757 -1.4167 0.0033 178.6109 -179.9737 0.466 -0.0012 -179.5616 0.0375 179.9869 -179.9545 -0.0051 -179.9925 -2.1155 -0.0003 177.8767 -0.0043 179.6864 -178.6476 1.0432 0.0001 -179.8874 179.5712 -0.3162 0.0032 179.898 -179.6875 0.2072 -0.0011 -179.8959 179.8864 -0.0084 -0.0653 179.9468 179.987 -0.001 0.0117 179.5765 -178.0149 1.5499 0.039 -179.9756 -179.973 0.0124 179.9684 -0.0177 0.4124 -179.5738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 61870 LenC2= 10694 LenP2D= 32141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.40D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00209 0.00525 0.00795 0.01614 0.01943 0.02111 0.02138 0.02156 0.02157 0.02158 0.02158 0.02163 0.02163 0.02168 0.02178 0.02186 0.02213 0.02235 0.02240 0.02257 0.02315 0.02714 0.08753 0.10278 0.10795 0.11081 0.13997 0.15112 0.15522 0.15860 0.16000 0.16001 0.16005 0.16014 0.16029 0.16177 0.16250 0.16403 0.17692 0.18078 0.22005 0.22058 0.22820 0.23543 0.24606 0.24883 0.24975 0.25074 0.25215 0.25543 0.25631 0.27541 0.30197 0.31281 0.31829 0.32765 0.34494 0.34535 0.34664 0.35144 0.35271 0.35278 0.35285 0.35377 0.35470 0.35922 0.36556 0.40262 0.42471 0.42861 0.42973 0.43265 0.43898 0.45228 0.46483 0.46569 0.46782 0.46999 0.47400 0.47888 0.48613 0.51699 0.56835 RFO step: Lambda=-5.58799782D-08. 1 2 3 0.00154522 0.00000110 0.00000000 0.00000078 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.40482 3.40491 3.42002 3.89903 3.43372 3.26136 3.47400 2.63928 2.79639 2.67502 2.67049 2.68623 2.67333 2.66625 2.06668 2.66866 2.07117 2.67489 2.06919 2.67237 2.06900 2.67368 2.66003 2.06481 2.07027 2.67370 2.66118 2.06550 2.08585 2.08947 2.07818 1.99460 2.07208 2.07480 1.65717 1.84774 1.75743 2.15518 2.06159 2.08680 2.07634 2.11998 2.08090 2.11460 2.08556 2.07507 2.09849 2.10960 2.07821 2.09386 2.11109 2.09850 2.08825 2.09643 2.09581 2.08928 2.09809 2.07565 2.10656 2.10095 2.09911 2.07771 2.10634 2.09878 2.09213 2.09227 2.09981 2.10297 2.08041 2.09364 2.10378 2.08576 2.10846 2.06811 2.10661 1.92273 1.92939 1.82729 1.92892 1.92857 1.92471 0.56694 2.74209 -1.75029 0.84853 -1.26693 -3.13785 2.96451 -0.18867 -1.04686 2.08314 0.66939 -2.48380 1.97516 -1.23687 1.22826 -0.90871 -2.98122 3.13217 -0.01630 0.00247 3.13719 -3.12904 0.02039 0.00073 -3.13302 -0.07387 3.05950 3.13697 -0.01284 -3.06924 0.07941 0.00173 -3.13281 -0.00523 3.13905 -3.13990 0.00438 -0.00119 3.14107 3.13248 -0.00845 0.00484 -3.13760 -3.13945 0.00129 -0.00157 3.14087 3.13936 -0.00139 0.00540 -3.13524 -3.12782 0.01473 0.00732 -3.13806 -3.14144 -0.00364 -0.00036 3.13693 3.14027 -0.00562 3.13201 -0.00538 -0.00584 3.13996 -0.00001 -0.00001 0.00001 0.00004 -0.00011 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 -0.00007 -0.00008 0.00001 0.00020 -0.00013 -0.00027 -0.00005 0.00009 -0.00008 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 -0.00018 -0.00004 0.00010 0.00004 0.00009 0.00010 0.00000 0.00001 -0.00002 -0.00023 0.00014 0.00009 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00009 0.00014 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00003 0.00004 0.00001 0.00007 0.00001 -0.00008 -0.00005 -0.00062 -0.00053 -0.00048 0.00080 0.00075 0.00065 -0.00049 -0.00054 -0.00050 -0.00055 -0.00051 -0.00056 0.00120 0.00126 -0.00151 -0.00157 -0.00155 0.00000 -0.00007 0.00005 -0.00002 0.00002 0.00015 -0.00003 0.00010 -0.00002 0.00018 -0.00007 0.00012 -0.00016 -0.00013 -0.00012 -0.00009 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00004 -0.00012 -0.00009 0.00004 0.00001 0.00005 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00028 0.00019 0.00008 -0.00001 0.00001 0.00008 -0.00003 0.00004 -0.00022 -0.00020 -0.00013 -0.00011 0.00013 0.00011 0.00006 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00020 0.00002 0.00001 -0.00001 0.00006 0.00002 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00009 0.00004 -0.00005 -0.00003 0.00001 -0.00008 0.00027 -0.00004 0.00003 -0.00001 -0.00002 -0.00009 0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00006 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00006 -0.00002 0.00000 -0.00006 -0.00013 0.00003 0.00008 0.00007 -0.00039 -0.00032 -0.00041 0.00022 0.00011 0.00012 -0.00022 -0.00017 -0.00012 -0.00007 -0.00017 -0.00012 0.00033 0.00027 -0.00075 -0.00075 -0.00072 0.00003 0.00007 -0.00002 0.00002 -0.00003 -0.00014 0.00002 -0.00009 0.00004 -0.00026 0.00010 -0.00020 0.00019 0.00014 0.00012 0.00007 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00006 0.00007 0.00005 -0.00006 -0.00001 -0.00007 -0.00002 0.00006 0.00001 0.00008 0.00003 -0.00023 -0.00022 0.00007 0.00009 0.00007 -0.00009 0.00011 -0.00004 0.00016 0.00011 0.00015 0.00010 -0.00022 -0.00018 -0.00007 -0.00002 -0.00008 -0.00008 0.00001 0.00021 -0.00033 -0.00024 -0.00004 0.00008 -0.00002 0.00003 0.00002 0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00012 0.00012 -0.00023 -0.00007 0.00011 -0.00003 0.00035 0.00006 0.00004 0.00000 -0.00004 -0.00033 0.00024 0.00009 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00009 0.00014 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00006 -0.00006 0.00004 0.00000 0.00002 -0.00101 -0.00085 -0.00089 0.00102 0.00086 0.00077 -0.00071 -0.00071 -0.00062 -0.00062 -0.00068 -0.00068 0.00153 0.00152 -0.00226 -0.00231 -0.00227 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00008 0.00003 -0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00003 0.00002 0.00005 -0.00002 0.00015 0.00008 0.00007 -0.00001 0.00008 0.00000 -0.00006 -0.00008 0.00001 -0.00001 -0.00009 -0.00007 -0.00001 0.00001 3.40474 3.40484 3.42003 3.89924 3.43339 3.26112 3.47397 2.63937 2.79636 2.67505 2.67051 2.68626 2.67327 2.66625 2.06668 2.66865 2.07117 2.67489 2.06920 2.67238 2.06900 2.67370 2.66007 2.06480 2.07028 2.67371 2.66115 2.06550 2.08586 2.08947 2.07817 1.99472 2.07220 2.07457 1.65710 1.84785 1.75740 2.15553 2.06165 2.08684 2.07635 2.11994 2.08057 2.11483 2.08565 2.07510 2.09846 2.10960 2.07823 2.09382 2.11111 2.09850 2.08825 2.09643 2.09582 2.08928 2.09809 2.07565 2.10659 2.10092 2.09903 2.07785 2.10629 2.09878 2.09215 2.09226 2.09984 2.10297 2.08037 2.09368 2.10375 2.08575 2.10844 2.06812 2.10662 1.92278 1.92934 1.82723 1.92896 1.92857 1.92473 0.56593 2.74124 -1.75118 0.84954 -1.26607 -3.13708 2.96381 -0.18938 -1.04748 2.08252 0.66871 -2.48447 1.97670 -1.23535 1.22600 -0.91102 -2.98349 3.13220 -0.01630 0.00250 3.13718 -3.12905 0.02041 0.00072 -3.13301 -0.07385 3.05942 3.13700 -0.01292 -3.06921 0.07943 0.00173 -3.13282 -0.00525 3.13903 -3.13988 0.00440 -0.00121 3.14105 3.13244 -0.00849 0.00482 -3.13760 -3.13947 0.00129 -0.00154 3.14089 3.13939 -0.00137 0.00545 -3.13526 -3.12767 0.01481 0.00740 -3.13806 -3.14136 -0.00363 -0.00042 3.13685 3.14028 -0.00563 3.13192 -0.00545 -0.00585 3.13997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.006210 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.567637e-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 1 2 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 20 20 20 14 17 19 5 6 7 8 9 20 10 11 14 15 12 21 13 22 16 24 16 25 17 18 23 26 19 19 27 28 29 30 1.8018 1.8018 1.8098 2.0633 1.817 1.7258 1.8384 1.3966 1.4798 1.4156 1.4132 1.4215 1.4147 1.4109 1.0936 1.4122 1.096 1.4155 1.095 1.4142 1.0949 1.4149 1.4076 1.0927 1.0955 1.4149 1.4082 1.093 1.1038 1.1057 1.0997 -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 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 4 4 4 6 6 7 5 5 5 5 10 6 6 14 8 8 12 8 8 13 10 10 16 11 11 16 1 1 9 9 9 18 12 12 13 2 2 14 15 15 19 3 3 17 7 7 7 28 28 29 5 5 5 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 7 8 7 8 8 9 20 10 11 11 14 15 15 12 21 21 13 22 22 16 24 24 16 25 25 9 17 17 18 23 23 13 26 26 14 19 19 19 27 27 17 18 18 28 29 30 29 30 30 114.2821 118.7215 118.8771 94.9488 105.8676 100.6934 123.4827 118.1204 119.5648 118.9657 121.4661 119.2268 121.1575 119.4938 118.893 120.2347 120.8711 119.0725 119.9692 120.9568 120.2352 119.6481 120.1166 120.0812 119.7069 120.212 118.9263 120.6967 120.3753 120.2703 119.0438 120.6847 120.2514 119.8705 119.8781 120.31 120.4914 119.1986 119.9565 120.5377 119.5054 120.8059 118.4939 120.6997 110.1642 110.5461 104.6958 110.5187 110.499 110.2777 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 7 8 4 6 8 4 4 6 6 7 7 5 5 5 5 5 5 5 11 11 5 5 10 10 6 6 15 15 6 6 14 14 8 8 21 21 8 8 22 22 10 10 24 24 11 11 25 25 1 1 9 9 9 9 23 23 2 2 14 14 15 15 27 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 7 7 7 8 8 8 8 8 8 9 9 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 9 9 20 20 20 10 11 10 11 10 11 14 15 28 29 30 12 21 12 21 13 22 13 22 1 17 1 17 18 23 18 23 16 24 16 24 16 25 16 25 13 26 13 26 12 26 12 26 2 19 2 19 19 27 19 27 3 18 3 18 3 17 3 32.4832 157.11 -100.2844 48.617 -72.5897 -179.7856 169.8542 -10.8101 -59.9807 119.355 38.3532 -142.311 113.1686 -70.8674 70.3739 -52.065 -170.8111 179.4603 -0.9338 0.1417 179.7475 -179.2807 1.1685 0.0419 -179.5088 -4.2326 175.2962 179.7354 -0.7358 -175.8542 4.55 0.0991 -179.4966 -0.2997 179.8541 -179.903 0.2508 -0.068 179.9699 179.4782 -0.4839 0.2772 -179.7713 -179.8773 0.0742 -0.0901 179.9585 179.8718 -0.0796 0.3093 -179.6358 -179.2111 0.8439 0.4197 -179.7974 -179.9913 -0.2084 -0.0206 179.733 179.9243 -0.3221 179.4507 -0.3085 -0.3345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.53566099999983 AuxInfo=1/0/N:20,16,12,13,10,11,18,15,8,19,9,17,14,3,2,1,7,6,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.4,20.1/rA:30ClClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s6;s8;s8;s10;s11;s1s9;s9;s12s13;s2s14;s15;s3s17s18;s7;s10;s11;s15;s12;s13;s16;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180512 0.000000 5.481182 3.194213 0.000000 5.666878 7.510081 7.457582 0.000000 4.564009 6.670078 6.948684 1.962845 0.000000 2.957252 5.129582 5.881434 3.000276 1.632139 0.000000 4.859453 7.498725 8.271970 2.990079 1.636551 2.472016 0.000000 5.399382 7.072703 6.900495 3.296959 1.783781 2.701721 2.674594 0.000000 2.694429 4.019364 4.518979 3.723120 2.684777 1.363574 3.801859 3.270636 0.000000 5.079771 6.621907 6.642860 4.518603 2.744172 2.982568 3.288577 1.386311 3.323246 0.000000 6.716826 8.165773 7.540549 3.597076 2.743656 3.937628 3.629647 1.386147 4.390553 2.416093 0.000000 6.216425 7.382762 7.066222 5.677532 4.043440 4.341803 4.543878 2.400936 4.483518 1.394873 2.789919 0.000000 7.612888 8.794056 7.916018 4.975530 4.043120 5.045863 4.796549 2.400826 5.323067 2.789805 1.394962 2.416105 0.000000 1.735835 2.722499 4.032585 4.956069 3.959841 2.408144 4.812718 4.542732 1.394897 4.315694 5.717740 5.369402 6.549655 0.000000 3.999011 4.528909 3.983328 3.708397 3.012148 2.369317 4.475262 3.139175 1.394905 3.367178 3.902884 4.275190 4.708689 2.416026 0.000000 7.397168 8.440733 7.694010 5.865393 4.555968 5.208901 5.171279 2.772188 5.361552 2.415883 2.416124 1.394785 1.395000 6.400414 4.867563 0.000000 2.738426 1.739079 2.747305 5.929142 5.100839 3.673424 6.119269 5.452912 2.416137 5.147978 6.485740 5.977944 7.162329 1.395016 2.789837 6.937779 0.000000 4.525298 4.015692 2.674868 4.933713 4.405509 3.647875 5.857285 4.353051 2.415998 4.383093 4.959928 5.017906 5.528878 2.789899 1.394705 5.554886 2.416252 0.000000 4.028779 2.716940 1.730484 5.919575 5.280201 4.152884 6.558653 5.374828 2.789675 5.176255 6.165780 5.823170 6.718059 2.416041 2.415792 6.563323 1.394974 1.394914 0.000000 6.244115 8.872455 9.486413 3.625211 2.652311 3.828501 1.418622 3.153607 5.108204 3.851217 3.680898 4.841606 4.707308 6.184355 5.597071 5.206159 7.458803 6.979267 7.801474 0.000000 4.201594 5.939442 6.436304 4.808338 2.899178 2.604077 3.211137 2.162095 2.947622 1.085069 3.405546 2.142941 3.874599 3.683962 3.393976 3.392466 4.613735 4.385399 4.910772 4.021181 0.000000 7.215325 8.710537 7.996941 3.122084 2.897220 4.306509 3.816088 2.161030 4.828303 3.404871 1.084566 3.874372 2.143301 6.212140 4.286972 3.392784 6.995390 5.358989 6.633017 3.735640 4.312202 0.000000 4.881853 5.608561 4.784477 3.135774 2.654083 2.658989 4.249689 2.584341 2.187821 3.171386 3.047525 4.012501 3.915321 3.418885 1.081888 4.328445 3.869797 2.110806 3.370038 5.176787 3.520261 3.307152 0.000000 6.352235 7.350024 7.176955 6.630272 4.898246 4.936727 5.267771 3.386725 4.965238 2.154087 3.875960 1.086049 3.400292 5.618126 4.868341 2.154020 6.125507 5.445760 6.047134 5.610188 2.464603 4.960395 4.794445 0.000000 8.642314 9.726192 8.608864 5.536984 4.897938 6.010250 5.653187 3.386709 6.267743 3.875898 2.154292 3.400264 1.086094 7.521140 5.532644 2.154189 8.073250 6.262203 7.516584 5.404830 4.960659 2.465614 4.647753 4.297141 0.000000 8.302310 9.152355 8.242938 6.914704 5.641930 6.252569 6.212915 3.858150 6.325637 3.399975 3.400228 2.153883 2.154105 7.288879 5.771809 1.085963 7.716447 6.302810 7.269201 6.164947 4.286702 4.287251 5.258957 2.480742 2.480926 0.000000 5.612131 4.882301 2.814364 5.317994 4.993060 4.511888 6.534013 4.730799 3.394529 4.855083 5.050609 5.282406 5.462617 3.876965 2.144394 5.571090 3.408001 1.087198 2.165470 7.535600 5.058729 5.375780 2.402673 5.752722 6.042175 6.215630 0.000000 6.886711 9.366414 9.705587 3.189842 2.790571 4.239466 2.078912 3.319526 5.450137 4.314993 3.486287 5.242044 4.584156 6.645236 5.732791 5.355033 7.859812 7.104754 8.058084 1.092593 4.680308 3.230417 5.144193 6.134234 5.113607 6.306716 7.543829 0.000000 6.569403 9.069887 9.577870 4.338604 3.074944 4.195016 2.061331 2.942715 5.364898 3.395158 3.384901 4.151939 4.143592 6.437419 5.764627 4.478763 7.651742 7.094709 7.936872 1.092695 3.670527 3.664944 5.324653 4.865082 4.854451 5.357704 7.603393 1.788530 0.000000 6.593292 9.431201 10.312950 4.365709 3.540174 4.504891 2.047382 4.202632 5.844588 4.771232 4.768907 5.754130 5.752259 6.792673 6.488169 6.186385 8.127756 7.874742 8.601925 1.092868 4.786825 4.793154 6.151438 6.428009 6.426949 7.107922 8.495494 1.777786 1.777075 0.000000 0.3459479 0.1429322 0.1242907 -18.82119 -18.79218 -10.00476 -9.98944 -9.98593 -9.98044 -9.95696 -9.94617 -9.93969 -9.93955 -9.93666 -9.93521 -9.93516 -9.93400 -9.93003 -9.20429 -9.20119 -9.20067 -7.65962 -7.03030 -7.02693 -7.02679 -7.01616 -7.01513 -7.01299 -7.01257 -7.01226 -7.01139 -6.48206 -5.68476 -5.67259 -5.67172 -4.69915 -4.69796 -4.69522 -1.03775 -0.98521 -0.87385 -0.83020 -0.82571 -0.80422 -0.78041 -0.75115 -0.71695 -0.71121 -0.69091 -0.68037 -0.65337 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0.000000 4.899330 8.005505 10.299055 6.770013 4.991867 5.374609 5.005430 3.428070 6.334060 2.172118 3.930071 1.094971 3.445522 6.266144 7.650072 2.181275 7.533822 8.711587 8.658789 6.391389 2.513759 5.025958 7.956193 0.000000 5.817124 7.906384 9.538916 5.499352 4.983205 6.023830 6.049106 3.428733 6.462860 3.933280 2.173815 3.446286 1.094868 6.451842 7.367886 2.181009 7.355804 8.158257 8.152289 7.442128 5.026855 2.518587 7.647934 4.350835 0.000000 5.759317 8.364179 10.600004 6.972200 5.741520 6.471663 6.306242 3.903249 7.156947 3.441199 3.440068 2.179102 2.177982 6.975241 8.354108 1.095542 8.043324 9.254786 9.115652 7.785636 4.351286 4.353741 8.709107 2.510532 2.510848 0.000000 5.718718 4.965698 2.881762 5.027988 5.569101 4.620854 6.652353 6.887133 3.441064 7.794174 7.271727 8.928511 8.478592 3.917100 2.177063 9.233795 3.438388 1.093017 2.166558 6.487778 7.785547 6.834844 2.520592 9.717360 8.972794 10.212336 0.000000 5.641403 7.793337 8.014860 4.076950 3.078903 2.859088 2.129360 4.575192 3.854475 4.833117 5.804911 6.224299 7.003398 5.085647 4.072809 7.180632 6.202709 5.397506 6.321769 1.103783 4.202656 5.987617 3.517222 6.710124 7.954621 8.233307 5.900917 0.000000 6.603407 8.707931 8.656069 3.174318 2.939449 3.646171 2.135606 4.523445 4.587988 5.127955 5.487949 6.476609 6.766308 5.943439 4.573513 7.189063 7.025887 5.902445 6.995740 1.105701 4.791588 5.444821 3.763848 7.130497 7.590930 8.254946 6.251983 1.815622 0.000000 6.794025 9.299200 9.705688 4.629594 3.641617 4.134842 2.055441 4.778498 5.346631 4.877061 5.975912 6.146202 7.047879 6.533993 5.676870 7.120591 7.763598 7.050213 7.974800 1.099726 4.244405 6.244628 5.059349 6.550005 7.998499 8.115145 7.542067 1.810498 1.809644 0.000000 0.3285531 0.1422614 0.1164059 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= 249 250 250 250 250 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 61870 LenC2= 10548 LenP2D= 31134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2769.60179865187 -2769.67504871051 -0.073250058636 -2769.93782806446 -0.262779353949 -2769.94705844605 -0.009230381587 -2769.98890334743 -0.041844901389 -2769.99002206639 -0.001118718958 -2769.99012460569 -0.000102539301 -2769.99014789403 -0.000023288341 -2769.99014979778 -0.000001903745 -2769.99035921525 -0.000209417465 -2769.99036176805 -0.000002552803 -2769.99035975938 0.000002008665 -2769.99036227983 -0.000002520452 -2769.99036233610 -0.000000056265 -2769.99036233804 -0.000000001944 -2769.99036233818 -0.000000000140 -2769.99036233816 0.000000000025 -2769.99036233818 -0.000000000024 -2769.99036234 18 2.762676741110e+03 -1.110700170682e+04 3.297259162656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224530 IEndB= 224530 NGot= 498073600 MDV= 497933571 LenX= 497933571 LenY= 497865530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00046103e+00 1.82334705e+00 6.36935104e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002210517 -0.024823184 0.018337752 0.026134593 -0.006322070 0.013872129 0.030619440 0.022260018 -0.004615598 -0.005432381 -0.003469969 -0.047103661 -0.021230314 0.011014605 -0.022089283 0.038396470 -0.029448358 0.043423174 0.010615590 -0.038018161 0.037103370 0.001112983 0.004760368 -0.009389100 -0.007535893 0.014169722 -0.013969730 0.006143115 0.001830809 0.019239587 -0.011565946 0.006420831 -0.010763310 0.003254571 0.002255941 0.010468190 -0.008192701 0.006850712 -0.006115302 -0.006984791 0.001165689 -0.004163723 0.010653548 0.015714497 -0.010528987 -0.004047349 0.011269394 0.003271863 -0.004399014 0.004440600 -0.004454189 -0.006537337 0.001183731 -0.003035413 -0.019032166 -0.004073516 -0.003594565 -0.020832570 -0.001450504 0.002221963 0.004839075 -0.004942386 0.002088992 0.000397353 -0.004780289 -0.007444093 -0.007044181 -0.002672209 -0.001560683 0.002303445 0.001785001 0.005366309 -0.003947774 0.003115926 -0.003553296 -0.001848357 0.005939843 0.002018123 0.002347472 0.003720323 -0.001979643 -0.006123044 0.000177735 -0.009106629 -0.005849689 0.006977580 0.004399210 0.001575333 -0.005052677 0.001656542 0.047103661 0.013974289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2770.04196357906 -2770.04198511694 -0.000021537884 -2770.04198450468 0.000000612264 -2770.04198532055 -0.000000815869 -2770.04198534184 -0.000000021293 -2770.04198536128 -0.000000019438 -2770.04198536223 -0.000000000950 -2770.04198536223 0.000000000000 -2770.04198536228 -0.000000000045 -2770.04198536 9 2.760818564395e+03 -1.099018849988e+04 3.240572038558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224530 IEndB= 224530 NGot= 498073600 MDV= 497933571 LenX= 497933571 LenY= 497865530 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721485 -100.720439 -100.718484 -88.072274 -76.497850 -18.810564 -18.809321 -9.997863 -9.996408 -9.992233 -9.990390 -9.960150 -9.951531 -9.940118 -9.936217 -9.935904 -9.935399 -9.932752 -9.930572 -9.930349 -9.200334 -9.199199 -9.197393 -7.672976 -7.026802 -7.025616 -7.023601 -7.012246 -7.011350 -7.011194 -7.010220 -7.009311 -7.008702 -6.468903 -5.698993 -5.686183 -5.685165 -4.686090 -4.685593 -4.682921 -0.981085 -0.952438 -0.852272 -0.806829 -0.805126 -0.785585 -0.767007 -0.730573 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22399 0.97497 1.00966 1.09626 0.91800 1.80141 1.80017 1.78552 0.22707 0.22758 0.22870 0.91026 0.89001 0.70378 0.89651 0.90217 0.62840 0.74385 1.22399 0.97498 1.00966 1.09657 0.91607 1.79507 1.79533 1.79672 0.22775 0.22807 0.22764 0.82779 0.82711 0.84866 0.78673 0.82174 0.81950 0.74384 1.22400 0.97481 1.01001 1.09330 0.92130 1.78475 1.80212 1.80041 0.22870 0.22753 0.22743 0.69457 0.91366 0.89461 0.61351 0.94803 0.89615 0.74113 1.22722 0.97897 1.00860 1.08310 0.91357 1.80370 1.80465 1.78479 0.21096 0.21089 0.21371 0.75234 0.76418 0.51714 0.88489 0.91097 0.38606 0.74234 1.22714 0.95636 1.02422 1.01790 0.55127 1.82595 1.82922 1.83218 0.16727 0.16572 0.16246 0.49572 0.54859 0.61826 0.41730 0.39278 0.38534 1.13241 0.85933 0.94092 0.93753 0.95897 1.22845 1.21908 0.25285 0.49254 0.45342 1.13246 0.85934 0.94285 0.95440 1.21887 0.97193 1.20006 0.47948 0.24679 0.46474 1.17436 0.81402 0.74280 0.58014 0.82495 0.88744 0.90179 0.21366 -0.03052 -0.12620 1.17441 0.81404 0.76960 0.26644 0.77897 0.85574 0.90558 -0.01904 0.02575 -0.06965 1.17441 0.81402 0.75902 0.55217 0.75491 0.95113 0.89684 0.19168 0.16593 -0.00497 1.17441 0.81403 0.75697 0.55109 0.75429 0.89274 0.95480 0.20646 -0.01699 0.22481 1.17442 0.81414 0.75708 0.52145 0.76616 0.90142 0.93623 0.22317 -0.04198 0.16054 1.17442 0.81415 0.75784 0.51741 0.76587 0.92923 0.90871 0.21915 0.13904 -0.02019 1.17442 0.81390 0.73756 0.71709 0.90421 0.85885 0.79303 0.05429 0.18254 0.05066 1.17438 0.81409 0.75732 0.51578 0.90586 0.83056 0.88255 0.09794 0.22175 0.10108 1.17445 0.81415 0.76024 0.53135 0.75189 0.92293 0.91769 0.22695 0.08012 0.03712 1.17441 0.81395 0.73648 0.67260 0.85944 0.83310 0.86631 -0.02576 0.14500 -0.04189 1.17437 0.81411 0.75488 0.51191 0.89014 0.81705 0.91261 0.00878 0.15254 0.15941 1.17444 0.81397 0.74169 0.67635 0.78735 0.87296 0.88916 0.01733 0.16175 -0.01575 1.17438 0.81438 0.75065 0.67130 0.98105 0.70747 0.93544 0.20124 0.06692 0.17071 0.51160 0.21175 0.50914 0.21321 0.50767 0.22065 0.51441 0.24613 0.51428 0.24637 0.51466 0.24772 0.50958 0.22704 0.51063 0.24416 0.50853 0.25357 0.51146 0.24254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl S P O O C C C C C C C C C C C C C H H H H H H H H H H 0.031720 0.032755 0.001244 -0.196877 0.639954 -0.475507 -0.470903 0.017560 0.498169 -0.255146 -0.312611 -0.212643 -0.205626 -0.286565 -0.301299 -0.216888 -0.033642 -0.195811 -0.119252 -0.473538 0.276656 0.277649 0.271683 0.239459 0.239349 0.237620 0.263382 0.245210 0.237900 0.246000 0.00000 -1.16345124e+00 -3.13604170e-01 3.75884753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9572 -0.7971 0.9554 3.2083 -158.2974 -133.4121 -147.1483 -6.2970 -10.0763 8.0226 -12.0115 12.8738 -0.8624 -6.2970 -10.0763 8.0226 -65.4604 -139.6941 92.3787 -75.4249 -46.8564 44.5973 -21.3868 -44.9041 20.0848 -11.8623 -7969.7676 -1851.3187 -2245.8517 5.0459 527.1751 -35.8772 -418.7800 383.1761 -406.7774 -1448.2189 -1599.9442 -693.2799 -79.4004 148.8327 -68.8726 0 -2770.0419854 6.761E-9 2.735E-5 -8.9302377,9.5713741,-0.6411363,-4.6817009,-7.4915019,5.9645779 C01 [X(C13H10Cl3O2P1S1)] -1.1634512 -0.3136042 0.3758848 @ 0.000001172 -0.000003997 -0.000008648 -0.000002279 -0.000000591 -0.000010968 0.000005821 0.000000050 0.000000442 -0.000004195 0.000015453 -0.000041071 0.000097812 -0.000068798 0.000101873 -0.000116843 0.000057404 -0.000027617 -0.000011463 0.000049980 0.000017796 -0.000002469 -0.000016493 -0.000027294 0.000038100 -0.000048647 -0.000070624 -0.000009619 0.000006581 0.000016754 -0.000004066 0.000011205 0.000006528 0.000000702 -0.000002875 -0.000002371 -0.000000157 0.000003255 -0.000004051 -0.000002059 0.000016996 0.000029358 -0.000030143 0.000005287 0.000027311 -0.000001687 0.000005488 0.000000319 -0.000000044 0.000010102 0.000020771 0.000023477 0.000015369 0.000008193 -0.000005539 -0.000019238 -0.000028688 0.000014374 -0.000056162 -0.000009780 0.000002769 -0.000000364 0.000000568 0.000003060 -0.000003681 -0.000004396 0.000003820 0.000000244 -0.000001343 0.000002076 0.000002813 0.000001819 0.000000155 0.000000384 -0.000003470 -0.000000569 0.000002156 -0.000001143 -0.000003574 -0.000002280 -0.000002084 0.000003317 0.000006914 0.000000819 -0.000004130 0.000004590 0.000002567 0.000002182 0.000008856 0.000008432 357.53566099999983 AuxInfo=1/0/N:20,16,12,13,10,11,18,15,8,19,9,17,14,3,2,1,7,6,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.4,20.1/rA:30ClClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s6;s8;s8;s10;s11;s1s9;s9;s12s13;s2s14;s15;s3s17s18;s7;s10;s11;s15;s12;s13;s16;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000174592 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10Cl3O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.53566099999983 0 1 AuxInfo=1/0/N:20,16,12,13,10,11,18,15,8,19,9,17,14,3,2,1,7,6,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.4,20.1/rA:30ClClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s6;s8;s8;s10;s11;s1s9;s9;s12s13;s2s14;s15;s3s17s18;s7;s10;s11;s15;s12;s13;s16;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7786.inp" -scrdir="/scratch/" chk=000174592-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 000174592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 3 3 3 0 1 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 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| 0.000993 0.000130 0.100450 0.030764 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.111173e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2218.7558847859 260 580 260 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.53566099999983 AuxInfo=1/0/N:20,16,12,13,10,11,18,15,8,19,9,17,14,3,2,1,7,6,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.4,20.1/rA:30ClClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s6;s8;s8;s10;s11;s1s9;s9;s12s13;s2s14;s15;s3s17s18;s7;s10;s11;s15;s12;s13;s16;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.243983 0.000000 5.604003 3.255962 0.000000 5.593822 7.212755 7.101612 0.000000 4.190621 6.564069 7.253327 2.063277 0.000000 2.998136 5.222739 6.027592 3.262243 1.817047 0.000000 5.126803 7.777097 8.512372 3.264660 1.725837 2.611746 0.000000 3.932941 6.685399 8.047978 3.361586 1.838363 2.916826 2.745088 0.000000 2.782904 4.122885 4.633376 3.606152 2.837674 1.396648 3.935953 3.843006 0.000000 3.886545 6.993032 8.761622 4.652255 2.819822 3.408875 3.046273 1.415562 4.478369 0.000000 4.550127 6.931803 8.261706 3.576178 2.809424 3.977420 3.975627 1.413163 4.582801 2.467642 0.000000 4.468143 7.516245 9.612589 5.788898 4.130272 4.703575 4.399944 2.434038 5.627542 1.410918 2.835104 0.000000 5.051243 7.457249 9.160281 4.972908 4.125352 5.128939 5.086749 2.435317 5.710404 2.838413 1.412194 2.453645 0.000000 1.801752 2.796682 4.119952 4.743060 3.857804 2.431051 5.006355 4.315085 1.421493 4.750098 4.891176 5.645042 5.762486 0.000000 4.101633 4.635251 4.092002 3.535041 3.516104 2.448761 4.574020 4.863761 1.414667 5.685888 5.471525 6.887052 6.712265 2.449901 0.000000 5.013292 7.733309 9.794768 5.921256 4.645991 5.426102 5.257846 2.807708 6.157884 2.450639 2.448691 1.415492 1.414156 6.095530 7.332866 0.000000 2.801933 1.801803 2.810680 5.613422 5.099381 3.726535 6.322451 5.599770 2.460979 6.107794 5.985985 6.913872 6.805554 1.414850 2.833475 7.229873 0.000000 4.625726 4.114320 2.773123 4.621574 4.833615 3.729512 5.976412 6.021111 2.447503 6.851851 6.455608 7.951621 7.614322 2.824149 1.407627 8.289568 2.453449 0.000000 4.111254 2.799177 1.809796 5.549065 5.487688 4.218489 6.719223 6.328856 2.823938 7.027506 6.677344 7.961069 7.654310 2.440645 2.438075 8.243013 1.414859 1.408237 0.000000 6.025009 8.371324 8.665029 3.676402 2.752395 3.197373 1.479784 4.162171 4.338440 4.491867 5.329245 5.853041 6.516732 5.590456 4.608839 6.737074 6.780808 5.989123 6.937027 0.000000 3.924152 7.113690 8.843939 4.963086 2.946905 3.193823 2.667224 2.181500 4.410076 1.093637 3.454652 2.184083 3.931988 4.766655 5.623110 3.446887 6.171205 6.847120 7.074859 3.973291 0.000000 5.029659 7.009982 7.951127 2.997871 2.926217 4.194711 4.311936 2.178458 4.594828 3.455389 1.096015 3.930995 2.188122 5.013126 5.233107 3.448055 5.958471 6.129737 6.449574 5.499569 4.351739 0.000000 4.949904 5.727853 4.951374 3.065895 3.362630 2.679852 4.214115 4.985446 2.167030 5.878271 5.641863 7.169716 6.979021 3.435544 1.092652 7.646104 3.926072 2.178318 3.432935 3.988303 5.768211 5.332954 0.000000 4.899330 8.005506 10.299055 6.770013 4.991867 5.374609 5.005429 3.428070 6.334060 2.172119 3.930071 1.094970 3.445522 6.266144 7.650072 2.181275 7.533822 8.711587 8.658790 6.391390 2.513759 5.025958 7.956193 0.000000 5.817124 7.906383 9.538916 5.499352 4.983205 6.023829 6.049106 3.428734 6.462860 3.933280 2.173815 3.446286 1.094869 6.451842 7.367886 2.181009 7.355803 8.158257 8.152289 7.442129 5.026855 2.518587 7.647934 4.350836 0.000000 5.759317 8.364179 10.600004 6.972201 5.741520 6.471663 6.306242 3.903250 7.156948 3.441200 3.440069 2.179102 2.177981 6.975241 8.354108 1.095542 8.043325 9.254787 9.115653 7.785637 4.351286 4.353742 8.709108 2.510533 2.510849 0.000000 5.718718 4.965698 2.881763 5.027988 5.569101 4.620854 6.652353 6.887133 3.441064 7.794173 7.271727 8.928511 8.478592 3.917100 2.177063 9.233795 3.438388 1.093017 2.166558 6.487778 7.785547 6.834843 2.520592 9.717360 8.972793 10.212336 0.000000 5.641403 7.793337 8.014861 4.076950 3.078903 2.859088 2.129360 4.575192 3.854474 4.833117 5.804910 6.224299 7.003398 5.085647 4.072808 7.180631 6.202709 5.397506 6.321769 1.103782 4.202656 5.987616 3.517222 6.710124 7.954621 8.233307 5.900917 0.000000 6.603407 8.707931 8.656070 3.174318 2.939449 3.646171 2.135606 4.523445 4.587987 5.127954 5.487949 6.476609 6.766308 5.943439 4.573513 7.189063 7.025887 5.902445 6.995740 1.105700 4.791588 5.444821 3.763849 7.130497 7.590930 8.254946 6.251983 1.815622 0.000000 6.794024 9.299200 9.705688 4.629595 3.641617 4.134842 2.055441 4.778498 5.346631 4.877061 5.975913 6.146202 7.047879 6.533993 5.676869 7.120591 7.763597 7.050213 7.974799 1.099726 4.244405 6.244627 5.059350 6.550006 7.998500 8.115146 7.542066 1.810497 1.809643 0.000000 C13H10Cl3O2PS 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 0 357.53566099999983 AuxInfo=1/0/N:20,16,12,13,10,11,18,15,8,19,9,17,14,3,2,1,7,6,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.4,20.1/rA:30ClClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s6;s8;s8;s10;s11;s1s9;s9;s12s13;s2s14;s15;s3s17s18;s7;s10;s11;s15;s12;s13;s16;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3285531 0.1422614 0.1164059 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= 12880 NPrTT= 61870 LenC2= 10548 LenP2D= 31134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 245 245 245 245 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2769.65725704814 -2769.65570945255 0.001547595586 -2769.97224737900 -0.316537926445 -2769.96535164705 0.006895731949 -2770.02557944748 -0.060227800430 -2770.04088502698 -0.015305579505 -2770.04150614606 -0.000621119082 -2770.04170464565 -0.000198499588 -2770.04171884090 -0.000014195248 -2770.04172219252 -0.000003351616 -2770.04212223241 -0.000400039895 -2770.04212574030 -0.000003507887 -2770.04212496246 0.000000777834 -2770.04212590706 -0.000000944595 -2770.04212595098 -0.000000043922 -2770.04212595500 -0.000000004014 -2770.04212595547 -0.000000000477 -2770.04212595544 0.000000000036 -2770.04212595547 -0.000000000038 -2770.04212596 19 2.760817951820e+03 -1.099018672395e+04 3.240570761393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224950 IEndB= 224950 NGot= 402653184 MDV= 402512735 LenX= 402512735 LenY= 402444694 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 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= 730000000 NMat= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.67D-14 1.08D-09 XBig12= 5.04D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.67D-14 1.08D-09 XBig12= 1.26D+02 1.94D+00. 90 vectors produced by pass 2 Test12= 1.67D-14 1.08D-09 XBig12= 1.02D+00 1.30D-01. 90 vectors produced by pass 3 Test12= 1.67D-14 1.08D-09 XBig12= 1.69D-03 4.61D-03. 83 vectors produced by pass 4 Test12= 1.67D-14 1.08D-09 XBig12= 7.55D-07 6.75D-05. 21 vectors produced by pass 5 Test12= 1.67D-14 1.08D-09 XBig12= 9.63D-11 7.77D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.08D-09 XBig12= 1.72D-14 1.25D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.08D-09 XBig12= 7.94D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 468 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.741 22.946 240.691 -19.989 -12.375 163.769 415.248 51.416 480.986 -70.656 -73.815 370.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3281.800S 2017-09-22T23:46:34.000+02:00 -100.72148 -100.72049 -100.71848 -88.07229 -76.49785 -18.81058 -18.80931 -9.99788 -9.99641 -9.99224 -9.99039 -9.96014 -9.95153 -9.94012 -9.93623 -9.93591 -9.93540 -9.93276 -9.93058 -9.93036 -9.20034 -9.19925 -9.19739 -7.67299 -7.02680 -7.02566 -7.02360 -7.01225 -7.01135 -7.01125 -7.01027 -7.00931 -7.00870 -6.46891 -5.69900 -5.68620 -5.68518 -4.68609 -4.68560 -4.68293 -0.98109 -0.95244 -0.85228 -0.80684 -0.80514 -0.78559 -0.76702 -0.73057 -0.70154 -0.68824 -0.68588 -0.67251 -0.64586 -0.58868 -0.57686 -0.57119 -0.56681 -0.53349 -0.49740 -0.47880 -0.47265 -0.45619 -0.44640 -0.43030 -0.42364 -0.41647 -0.41620 -0.41045 -0.40502 -0.40037 -0.39633 -0.38306 -0.37318 -0.36372 -0.35848 -0.35077 -0.33031 -0.32817 -0.32364 -0.30495 -0.30245 -0.29602 -0.29004 -0.28521 -0.27666 -0.27318 -0.26354 -0.25653 -0.25013 -0.23675 -0.22626 -0.22490 -0.22152 -0.09618 -0.07794 -0.07039 -0.06710 -0.06108 -0.05278 -0.02036 -0.01294 0.00001 0.01061 0.03382 0.06710 0.07518 0.07987 0.09788 0.10512 0.11166 0.11762 0.12606 0.13295 0.14172 0.14464 0.14713 0.16476 0.17353 0.18621 0.19874 0.20269 0.21043 0.21882 0.23120 0.23892 0.24556 0.25421 0.25527 0.26125 0.26983 0.29219 0.29868 0.30566 0.31678 0.32121 0.32556 0.33214 0.33766 0.33999 0.34198 0.34433 0.35800 0.36369 0.36522 0.36952 0.37388 0.37909 0.38181 0.38729 0.38825 0.39455 0.40005 0.40838 0.42319 0.43330 0.44095 0.44369 0.45335 0.48298 0.49504 0.49789 0.50599 0.50994 0.52267 0.53129 0.55894 0.56754 0.58168 0.59264 0.59600 0.59888 0.61936 0.62345 0.62671 0.64150 0.64835 0.66729 0.68416 0.69256 0.69936 0.70769 0.72048 0.72725 0.73265 0.75949 0.76238 0.77352 0.79601 0.81307 0.84424 0.86384 0.88496 0.88865 0.89321 0.90397 0.91478 0.93940 0.94152 0.96392 0.96964 0.97951 1.00334 1.01133 1.02868 1.04265 1.06642 1.08932 1.10619 1.12031 1.14376 1.14828 1.16040 1.19103 1.22870 1.24181 1.32450 1.39429 1.46630 1.57341 1.72277 4.63312 4.69357 4.75651 5.13508 5.15888 5.21908 5.83382 5.83841 5.86969 5.87425 5.88927 5.89810 5.90273 5.91740 5.98236 6.32269 7.31942 8.66924 8.85576 8.93132 22.20530 22.29361 22.48468 22.51362 22.51755 22.53242 22.53405 22.60499 22.61486 22.64629 22.65396 22.74666 22.75111 41.45214 41.53924 166.70541 191.51591 217.55528 217.76741 217.84729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl S P O O C C C C C C C C C C C C C H H H H H H H H H H 0.031785 0.032724 0.001259 -0.196919 0.640469 -0.475316 -0.470960 0.017251 0.497319 -0.255074 -0.312538 -0.212656 -0.205677 -0.286398 -0.301221 -0.216845 -0.033597 -0.195849 -0.119216 -0.473581 0.276598 0.277645 0.271775 0.239456 0.239381 0.237606 0.263413 0.245212 0.237944 0.246009 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 Cl Cl Cl S P O O C C C C C C C C C C C C C 0.031785 0.032724 0.001259 -0.196919 0.640469 -0.475316 -0.470960 0.017251 0.497319 0.021525 -0.034893 0.026800 0.033704 -0.286398 -0.029446 0.020761 -0.033597 0.067564 -0.119216 0.255583 0.00000 1.20652794e+00 -1.30419389e-01 -3.45783869e-01 2.56741460e+02 2.29459875e+01 2.40690571e+02 -1.99886387e+01 -1.23746959e+01 1.63768864e+02 -7.2224 -0.0023 -0.0018 -0.0012 3.8047 6.9373 9.0105 14.6676 32.0278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5681 12.2563 31.8719 42.9431 71.2598 75.3606 81.9660 102.5298 116.8561 129.4686 146.9461 163.9207 191.8216 202.5792 227.7369 228.0325 249.6074 278.1691 295.6225 297.7992 328.0491 338.9419 393.8756 399.3246 436.4306 468.3634 475.0667 504.5674 520.2423 526.5686 569.8488 592.1154 608.7271 680.0812 689.8771 692.9045 706.5493 718.5118 737.6678 762.6514 804.9045 855.8943 882.8165 930.2785 936.0064 972.5934 983.5215 986.1549 1005.5887 1020.1690 1036.8465 1081.9132 1088.7378 1115.9474 1135.3241 1143.1308 1161.3098 1177.2517 1191.5632 1229.3446 1314.4118 1341.6790 1360.6846 1383.9137 1421.6178 1423.3944 1429.3995 1457.8206 1464.8821 1474.3946 1549.9708 1570.5452 1587.3755 1593.8858 2984.6910 3088.6077 3132.8491 3134.0235 3140.8135 3153.6381 3166.8821 3169.7038 3177.6595 3188.8262 8.0045 5.4743 5.4308 12.5678 8.1221 4.0301 12.6060 5.3006 8.5598 1.0613 6.4671 6.8035 16.8674 29.9369 7.7461 6.5148 7.4125 7.7833 8.0331 6.8421 24.4295 8.0935 2.8076 10.0210 9.0757 9.5568 4.0469 4.6145 9.5498 7.2811 10.3658 5.8166 6.5148 10.1058 5.3795 2.5775 7.5279 5.8826 9.6223 1.5708 1.4798 1.2479 8.7749 1.3496 1.3654 10.8640 1.4063 6.0286 1.3300 2.9781 8.2345 1.6437 2.6768 1.2473 1.3062 1.5474 2.1133 1.0552 1.1274 3.3765 1.3065 6.1929 6.5458 9.0186 1.7098 1.5179 2.1187 1.0499 2.0266 1.0513 8.3861 7.4489 6.0500 5.8772 1.0301 1.1046 1.1031 1.0863 1.0895 1.0928 1.0973 1.0889 1.0998 1.0975 0.0003 0.0005 0.0033 0.0137 0.0243 0.0135 0.0499 0.0328 0.0689 0.0105 0.0823 0.1077 0.3657 0.7238 0.2367 0.1996 0.2721 0.3548 0.4136 0.3575 1.5490 0.5478 0.2566 0.9415 1.0185 1.2352 0.5381 0.6922 1.5228 1.1895 1.9832 1.2015 1.4223 2.7539 1.5085 0.7291 2.2142 1.7893 3.0850 0.5383 0.5649 0.5386 4.0293 0.6882 0.7048 6.0548 0.8015 3.4543 0.7924 1.8261 5.2158 1.1336 1.8694 0.9152 0.9920 1.1913 1.6792 0.8617 0.9431 3.0065 1.3299 6.5681 7.1405 10.1767 2.0359 1.8119 2.5505 1.3146 2.5623 1.3465 11.8701 10.8254 8.9818 8.7970 5.4066 6.2083 6.3791 6.2864 6.3321 6.4036 6.4838 6.4456 6.5429 6.5754 0.4985 0.1213 0.4998 0.5023 0.0498 3.7841 0.8611 0.7578 1.3217 0.3564 7.7677 1.2389 0.7294 0.1295 1.8803 5.1390 5.2438 4.5891 3.8340 6.4252 1.2434 19.2337 0.2383 1.4266 28.3196 8.1952 5.6223 0.8938 88.8082 7.5543 86.4781 34.2827 3.2863 71.9554 55.3186 102.2654 26.3602 1.8486 81.1620 27.4136 48.3810 0.1861 115.1891 0.3470 0.3163 183.9395 0.4736 5.1770 0.1328 1.5329 29.5774 7.0144 36.1142 0.0013 0.1543 2.1354 25.9713 0.0628 7.5009 125.0357 4.6725 11.7570 30.5130 1.2355 129.5152 113.2153 24.6856 16.4507 7.8349 18.5334 0.8599 14.4182 0.4645 0.5994 45.3551 22.2986 15.1887 0.4889 1.8808 11.2057 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