Gaussian 09 GINC-KIMIK2132 CBGUSER 000053137 EM64L-G09RevD.01 18-May-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 149.534 1 1 AuxInfo=1/0/N:5,6,7,10,4,9,8,1,3,2/E:(1,2,3)/CRV:9.4/rA:27ClON4CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s2;s1s9;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9651.inp" -scrdir="/scratch/" chk=000053137.chk nprocshared=8 mem=31GB #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 000053137 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 35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 10 24 25 26 27 1.782 1.4215 1.421 1.5219 1.522 1.5219 1.5219 1.5158 1.0967 1.0968 1.094 1.0951 1.0927 1.094 1.094 1.094 1.094 1.0926 1.0949 1.093 1.0936 1.5176 1.096 1.0968 1.0933 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 3 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 4 4 22 2 2 2 10 10 24 1 1 1 9 9 26 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 111.534 109.4755 109.4612 109.4836 109.4683 109.4673 109.4715 109.2756 108.4984 108.3669 111.4633 111.2605 107.8837 108.8376 107.8924 110.352 109.7825 111.606 108.2975 108.3716 108.714 108.3858 110.3764 110.5461 110.3794 108.7602 110.3092 107.9192 111.3866 109.8735 108.5286 109.5684 106.9142 107.2822 111.964 111.751 109.1388 109.7253 109.348 110.0564 109.2267 109.9998 108.4598 110.8141 108.0615 106.7346 111.1052 110.8127 109.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 11 11 11 12 12 12 2 2 2 24 24 24 25 25 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 22 23 10 24 25 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 1 26 27 1 26 27 1 26 27 179.9993 58.4661 -58.5021 -177.3022 62.9176 -56.1245 58.7537 -179.5271 -62.6372 178.7465 -59.5343 57.3556 -61.2517 60.4675 177.3574 48.8016 167.8745 -73.9854 -71.1869 47.886 166.0262 168.817 -72.1101 46.03 59.7478 179.7389 -60.258 179.745 -60.2638 59.7393 -60.2615 59.7297 179.7328 -50.3746 72.061 -169.5282 -170.385 -47.9494 70.4614 69.6209 -167.9436 -49.5327 -178.443 -59.9993 62.7881 61.6453 -179.9109 -57.1236 -58.8219 59.6219 -177.5908 60.9257 -178.9248 -57.3717 -179.22 -59.0705 62.4826 -60.2861 59.8634 -178.5834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 4851 NPrTT= 23265 LenC2= 4479 LenP2D= 15000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00241 0.00277 0.00334 0.00405 0.00414 0.00800 0.02322 0.03643 0.04695 0.04846 0.04938 0.05178 0.05387 0.05609 0.05696 0.05763 0.05779 0.05806 0.05809 0.05820 0.06030 0.06217 0.06370 0.07151 0.08720 0.11629 0.12244 0.12741 0.13678 0.13990 0.14646 0.14742 0.15672 0.15880 0.15994 0.16002 0.16017 0.16025 0.16045 0.16080 0.16120 0.16232 0.16450 0.21642 0.21871 0.22431 0.24113 0.25533 0.30165 0.30270 0.30437 0.30976 0.31498 0.33656 0.33972 0.34086 0.34140 0.34151 0.34258 0.34271 0.34334 0.34350 0.34351 0.34357 0.34366 0.34415 0.34472 0.34550 0.34707 0.35048 0.36876 0.38118 0.46511 0.62631 RFO step: Lambda=-4.80579346D-07. 1 2 3 0.00252792 0.00000308 0.00000000 0.00000161 0.00000011 0.00000011 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 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 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 3.60252 2.77147 2.78570 2.92870 2.89104 2.89269 2.88677 2.91428 2.08526 2.08427 2.07957 2.08012 2.07743 2.07985 2.08036 2.07954 2.07984 2.07717 2.08061 2.08881 2.09134 2.87957 2.09018 2.09256 2.08040 2.07755 2.03467 1.92918 1.87799 1.93683 1.89973 1.91722 1.90195 2.02467 1.86527 1.86203 1.90826 1.89397 1.90693 1.90047 1.89844 1.91245 1.92538 1.91482 1.91212 1.90339 1.90561 1.90190 1.91806 1.91649 1.91819 1.90270 1.91315 1.90118 1.91750 1.91767 1.91151 1.81346 1.94214 1.88123 1.94865 1.96066 1.91487 1.97977 1.82232 1.93990 1.88229 1.94145 1.89135 1.94544 1.82703 1.83620 1.94793 1.96258 1.93701 2.16689 0.06757 -2.03271 -1.59543 2.64318 0.60760 1.02462 -3.12572 -1.08733 3.09688 -1.05346 0.98493 -1.10697 1.02587 3.06427 0.87010 2.96897 -1.22431 -1.18889 0.90998 2.99988 3.01316 -1.17115 0.91875 1.01611 3.11212 -1.07579 3.10717 -1.08000 1.01528 -1.08538 1.01063 3.10591 -0.98736 1.11211 -3.07985 -3.12591 -1.02644 1.06479 1.07751 -3.10620 -1.01497 3.11158 -1.07669 1.08303 1.00163 3.09654 -1.02693 -1.07686 1.01806 -3.10541 1.22598 -3.02114 -0.83117 -3.04798 -1.01192 1.17805 -0.97623 1.05984 -3.03338 0.00010 0.00023 0.00024 -0.00007 -0.00007 0.00000 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00009 -0.00009 -0.00015 0.00000 -0.00011 -0.00001 -0.00007 0.00010 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00007 0.00002 -0.00001 0.00002 0.00006 -0.00003 -0.00005 -0.00002 -0.00002 0.00006 0.00002 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00005 0.00018 -0.00050 0.00034 -0.00036 -0.00001 -0.00003 -0.00003 0.00019 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00012 -0.00009 -0.00008 -0.00006 -0.00002 0.00008 -0.00016 0.00001 0.00013 0.00007 0.00002 -0.00007 0.00008 0.00025 0.00008 -0.00019 -0.00023 0.00003 0.00000 0.00007 0.00004 -0.00012 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00008 -0.00004 -0.00009 0.00002 0.00000 0.00001 0.00007 0.00034 -0.00019 0.00000 -0.00019 -0.00038 0.00012 -0.00024 0.00026 -0.00002 0.00034 -0.00025 0.00004 -0.00013 0.00015 0.00000 0.00017 -0.00009 0.00009 0.00007 -0.00045 -0.00064 -0.00099 0.00010 0.00009 0.00028 0.00010 0.00009 0.00028 0.00009 0.00009 0.00028 0.00023 0.00013 0.00019 0.00027 0.00017 0.00023 0.00030 0.00020 0.00026 -0.00077 -0.00076 -0.00075 -0.00091 -0.00090 -0.00089 -0.00089 -0.00088 -0.00087 -0.00069 -0.00073 -0.00071 -0.00059 -0.00063 -0.00061 -0.00064 -0.00068 -0.00066 -0.00146 -0.00147 -0.00186 -0.00169 -0.00170 -0.00210 -0.00148 -0.00149 -0.00188 -0.00051 -0.00053 -0.00018 -0.00042 -0.00044 -0.00009 0.00014 0.00012 0.00047 0.00049 0.00047 0.00049 -0.00018 -0.00016 0.00008 -0.00005 -0.00006 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00012 -0.00010 -0.00024 0.00005 -0.00016 0.00003 -0.00013 -0.00019 -0.00004 0.00014 0.00011 0.00003 -0.00013 -0.00012 0.00015 0.00005 0.00028 -0.00029 -0.00012 -0.00008 -0.00003 0.00001 -0.00001 0.00005 -0.00006 0.00004 0.00001 0.00005 0.00004 -0.00002 -0.00004 -0.00003 -0.00011 0.00007 -0.00008 0.00000 0.00011 0.00001 -0.00041 -0.00005 -0.00003 -0.00007 0.00023 0.00029 -0.00022 -0.00012 -0.00006 -0.00004 0.00055 -0.00015 -0.00016 -0.00023 -0.00047 0.00034 0.00016 0.00028 0.00240 0.00276 0.00245 -0.00075 -0.00052 -0.00024 0.00085 0.00062 0.00070 0.00095 0.00072 0.00080 0.00097 0.00073 0.00081 0.00128 0.00133 0.00138 0.00112 0.00116 0.00121 0.00131 0.00136 0.00141 0.00178 0.00178 0.00180 0.00183 0.00184 0.00185 0.00162 0.00163 0.00165 0.00090 0.00088 0.00088 0.00096 0.00094 0.00094 0.00107 0.00105 0.00105 -0.00165 -0.00199 -0.00149 -0.00160 -0.00194 -0.00144 -0.00128 -0.00162 -0.00111 -0.00133 -0.00150 -0.00073 -0.00162 -0.00179 -0.00103 -0.00151 -0.00168 -0.00092 0.00067 -0.00003 0.00083 -0.00053 -0.00017 0.00005 -0.00008 0.00014 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00014 -0.00007 -0.00037 -0.00003 -0.00024 -0.00003 -0.00015 -0.00011 -0.00020 0.00015 0.00024 0.00010 -0.00011 -0.00018 0.00023 0.00030 0.00036 -0.00048 -0.00034 -0.00005 -0.00003 0.00008 0.00002 -0.00007 -0.00005 0.00004 -0.00003 0.00006 0.00003 0.00000 -0.00004 -0.00002 -0.00008 0.00015 -0.00012 -0.00008 0.00013 0.00001 -0.00041 0.00003 0.00031 -0.00026 0.00023 0.00010 -0.00060 0.00000 -0.00031 0.00022 0.00052 0.00019 -0.00041 -0.00019 -0.00060 0.00049 0.00016 0.00046 0.00231 0.00285 0.00251 -0.00121 -0.00116 -0.00123 0.00095 0.00071 0.00097 0.00105 0.00081 0.00108 0.00106 0.00082 0.00109 0.00151 0.00146 0.00157 0.00138 0.00133 0.00144 0.00161 0.00156 0.00167 0.00101 0.00102 0.00105 0.00091 0.00093 0.00096 0.00073 0.00075 0.00078 0.00021 0.00015 0.00017 0.00037 0.00031 0.00033 0.00043 0.00036 0.00039 -0.00311 -0.00346 -0.00335 -0.00330 -0.00364 -0.00354 -0.00276 -0.00310 -0.00299 -0.00184 -0.00203 -0.00091 -0.00205 -0.00224 -0.00112 -0.00138 -0.00157 -0.00045 3.60320 2.77144 2.78652 2.92817 2.89087 2.89274 2.88669 2.91441 2.08524 2.08429 2.07956 2.08009 2.07739 2.07982 2.08033 2.07951 2.07982 2.07715 2.08058 2.08867 2.09127 2.87921 2.09015 2.09232 2.08037 2.07740 2.03456 1.92898 1.87814 1.93707 1.89983 1.91711 1.90177 2.02490 1.86557 1.86239 1.90778 1.89363 1.90688 1.90044 1.89852 1.91248 1.92531 1.91478 1.91216 1.90336 1.90567 1.90194 1.91806 1.91645 1.91817 1.90262 1.91330 1.90107 1.91742 1.91780 1.91152 1.81306 1.94217 1.88153 1.94839 1.96090 1.91497 1.97917 1.82232 1.93959 1.88250 1.94197 1.89154 1.94503 1.82684 1.83560 1.94842 1.96274 1.93746 2.16920 0.07042 -2.03020 -1.59663 2.64202 0.60637 1.02557 -3.12501 -1.08635 3.09793 -1.05265 0.98601 -1.10591 1.02669 3.06535 0.87162 2.97044 -1.22274 -1.18751 0.91131 3.00132 3.01478 -1.16958 0.92042 1.01711 3.11315 -1.07474 3.10809 -1.07907 1.01624 -1.08465 1.01138 3.10669 -0.98715 1.11225 -3.07968 -3.12553 -1.02613 1.06513 1.07794 -3.10584 -1.01458 3.10846 -1.08015 1.07967 0.99833 3.09290 -1.03046 -1.07961 1.01496 -3.10840 1.22413 -3.02317 -0.83209 -3.05003 -1.01416 1.17693 -0.97761 1.05827 -3.03383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000043 0.009005 0.002528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.376887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 10 24 25 26 27 1.9064 1.4666 1.4741 1.5498 1.5299 1.5307 1.5276 1.5422 1.1035 1.1029 1.1005 1.1008 1.0993 1.1006 1.1009 1.1004 1.1006 1.0992 1.101 1.1054 1.1067 1.5238 1.1061 1.1073 1.1009 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 4 4 4 5 5 6 3 3 3 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 4 4 22 2 2 2 10 10 24 1 1 1 9 9 26 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 116.5781 110.5338 107.6006 110.9719 108.8464 109.8485 108.9738 116.0049 106.8722 106.6866 109.3353 108.5166 109.2589 108.8887 108.7727 109.5755 110.3159 109.7112 109.5566 109.0565 109.1832 108.9709 109.8967 109.8068 109.9041 109.0167 109.6156 108.9298 109.8646 109.8745 109.5214 103.9039 111.2767 107.7863 111.6493 112.3378 109.7139 113.4327 104.4114 111.1479 107.8471 111.2368 108.3667 111.4654 104.6811 105.2063 111.6082 112.4475 110.9824 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 9 9 9 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 11 11 11 12 12 12 2 2 2 24 24 24 25 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 22 23 10 24 25 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 1 26 27 1 26 27 1 26 124.1537 3.8716 -116.466 -91.4113 151.4431 34.8129 58.7063 -179.0905 -62.2993 177.4382 -60.3587 56.4325 -63.4249 58.7782 175.5695 49.8532 170.1097 -70.1479 -68.1185 52.138 171.8804 172.6416 -67.1018 52.6406 58.2186 178.3115 -61.638 178.0278 -61.8793 58.1712 -62.1878 57.9051 177.9555 -56.5718 63.7189 -176.4625 -179.1013 -58.8105 61.0081 61.737 -177.9723 -58.1537 178.2803 -61.6898 62.0529 57.3889 177.4188 -58.8385 -61.6993 58.3307 -177.9267 70.2433 -173.0988 -47.6226 -174.6367 -57.9787 67.4975 -55.9338 60.7241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 149.534 AuxInfo=1/0/N:5,6,7,10,4,9,8,1,3,2/E:(1,2,3)/CRV:9.4/rA:27ClON4CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s2;s1s9;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052456 0.000000 6.500941 3.731771 0.000000 5.135956 2.400387 1.521854 0.000000 6.609949 4.184092 1.521981 2.485345 0.000000 7.489674 4.884546 1.521924 2.485079 2.485292 0.000000 7.221652 4.224273 1.521897 2.485402 2.485255 2.485273 0.000000 4.321125 1.421499 2.477277 1.515847 2.894067 3.822235 2.920843 0.000000 2.720415 1.420999 4.827071 3.683674 5.042685 6.128255 5.090881 2.350054 0.000000 1.782032 2.403745 6.113696 4.799991 6.390445 7.283467 6.469269 3.686417 1.517589 0.000000 5.434485 2.695325 2.139589 1.096690 3.431682 2.697576 2.705779 2.171887 4.020563 4.972739 0.000000 4.863122 2.670532 2.137973 1.096803 2.722050 2.677594 3.430269 2.169449 4.002169 4.920421 1.773264 0.000000 6.180953 4.144568 2.142096 2.617349 1.094022 2.801594 3.423740 3.098033 5.054772 6.257239 3.638241 2.396536 0.000000 7.694186 5.261385 2.130646 3.415435 1.095050 2.595319 2.796843 3.937817 6.102056 7.473653 4.238001 3.640890 1.790797 0.000000 6.372743 3.975791 2.160401 2.846477 1.092740 3.430206 2.621376 2.660849 4.553394 5.985765 3.816128 3.259782 1.808693 1.773292 0.000000 7.666011 5.005704 2.136060 2.696407 3.428230 1.094042 2.700917 4.100097 6.304060 7.364630 2.444167 3.002401 3.768649 3.617205 4.258457 0.000000 8.450110 5.797994 2.140434 3.430787 2.706106 1.093990 2.701677 4.610684 6.957172 8.198090 3.693158 3.680296 3.188073 2.354089 3.631350 1.796443 0.000000 7.261531 4.985948 2.136245 2.700881 2.696766 1.094043 3.428307 4.089385 6.279824 7.319600 3.038118 2.427789 2.566332 2.874892 3.743263 1.798334 1.796477 0.000000 7.275779 4.235915 2.141015 2.628023 3.425253 2.786782 1.094004 3.161765 5.162085 6.418929 2.385113 3.635673 4.237210 3.801807 3.606338 2.552341 3.161966 3.759910 0.000000 6.933425 3.988876 2.159676 2.829247 2.634305 3.432940 1.092591 2.665462 4.577534 6.036608 3.212389 3.812074 3.605917 3.060851 2.298438 3.742172 3.640316 4.260022 1.806198 0.000000 8.257771 5.292412 2.130836 3.418062 2.782548 2.608119 1.094936 3.952790 6.137015 7.540672 3.641359 4.236697 3.796157 2.649121 3.017316 2.903142 2.360147 3.624408 1.791688 1.775659 0.000000 4.371650 2.029657 2.743279 2.175309 2.537366 4.145125 3.319091 1.093045 2.550969 3.933199 3.090088 2.533354 2.624075 3.589771 2.065201 4.666111 4.803403 4.298461 3.851343 2.899039 4.205735 0.000000 4.973523 2.034732 2.762984 2.173071 3.313936 4.170362 2.589825 1.093558 2.557125 3.970108 2.518197 3.086724 3.810815 4.224073 2.897257 4.333554 4.832192 4.678720 2.716266 2.084304 3.634210 1.781684 0.000000 3.688090 2.062170 4.995408 4.010713 5.323329 6.357419 4.923902 2.624861 1.096042 2.144734 4.216114 4.574983 5.548106 6.317521 4.734171 6.456319 7.114754 6.684842 4.906847 4.291562 5.952038 2.960352 2.347639 0.000000 2.918116 2.071545 4.936118 3.989323 4.812770 6.305987 5.280720 2.582364 1.096831 2.155159 4.572555 4.216028 4.761119 5.842367 4.192128 6.659200 7.048698 6.400494 5.566911 4.662684 6.248460 2.294144 2.887699 1.779229 0.000000 2.362009 3.357687 6.976958 5.749507 7.148750 8.226306 7.221348 4.505357 2.166407 1.093318 5.960370 5.920997 7.054252 8.211655 6.618353 8.340265 9.095379 8.299330 7.205567 6.664970 8.271859 4.623928 4.649446 2.487812 2.504937 0.000000 2.344084 2.655582 6.315964 4.923220 6.831278 7.374232 6.599325 4.003038 2.163163 1.093862 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.77186 -18.89822 -14.30441 -10.11653 -10.11455 -10.11452 -10.11379 -10.10072 -10.06628 -10.04211 -9.25225 -7.07813 -7.06402 -7.06358 -1.11387 -1.09770 -0.89293 -0.87270 -0.85638 -0.85592 -0.79361 -0.75202 -0.71507 -0.66960 -0.64882 -0.64312 -0.63435 -0.60424 -0.58175 -0.57253 -0.55733 -0.53848 -0.53547 -0.53255 -0.53048 -0.53012 -0.52906 -0.49627 -0.48081 -0.47328 -0.44253 -0.40519 -0.34438 -0.33743 -0.33157 -0.15485 -0.09850 -0.09786 -0.09705 -0.09405 -0.07782 -0.06540 -0.06352 -0.04631 -0.03327 -0.03106 -0.01614 -0.01356 -0.00964 0.00000 0.00854 0.01301 0.01975 0.04757 0.05049 0.05730 0.06552 0.07380 0.07635 0.08598 0.09087 0.10567 0.12074 0.12551 0.12657 0.14707 0.15341 0.15971 0.17066 0.18026 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-0.95936 0.10938 0.50140 0.14249 -0.26661 0.00976 0.36177 -0.08665 0.10942 0.04556 -0.18812 -0.03510 0.08236 0.03054 -0.04942 0.06800 -0.03317 -0.00073 -0.07069 -0.04883 -0.12763 0.00090 -0.00496 0.00790 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22405 0.97373 1.01221 1.08440 0.92001 1.80267 1.78339 1.80240 0.22732 0.22872 0.22748 0.92250 0.67972 0.91770 0.95646 0.53028 0.94671 1.13228 0.85944 0.93872 0.90573 0.94578 1.25297 1.25324 0.12851 0.40558 0.41442 1.15944 0.83087 0.83188 0.75037 1.00352 0.99851 0.99917 0.19085 0.16131 0.16351 1.17434 0.81404 0.73922 0.64472 0.73265 0.96335 0.93841 0.00567 0.20138 0.18768 1.17427 0.81421 0.73960 0.70943 0.99249 0.98226 0.70905 0.21272 0.20361 0.02939 1.17429 0.81420 0.74192 0.70194 0.84940 0.89612 0.93224 0.11943 0.14329 0.16551 1.17427 0.81421 0.73961 0.70780 0.97796 0.72188 0.98389 0.19961 0.03533 0.20732 1.17427 0.81417 0.74292 0.60963 0.77108 0.94034 0.93334 -0.00840 0.13155 0.14271 1.17434 0.81417 0.74827 0.56978 0.81392 0.88954 0.91877 -0.00684 0.14637 0.14176 1.17428 0.81414 0.72756 0.78675 0.91665 0.77229 0.97493 0.15648 0.06725 0.24984 0.51084 0.19667 0.51004 0.19214 0.50895 0.20618 0.50943 0.22440 0.51088 0.21910 0.50909 0.21786 0.50921 0.22370 0.50892 0.21635 0.50929 0.21024 0.51096 0.21904 0.50930 0.22459 0.52379 0.24726 0.52396 0.25573 0.51941 0.27052 0.51805 0.26223 0.50969 0.21361 0.51004 0.20826 -10.6282 -2.5673 0.8337 10.9657 -32.9166 -61.1772 -61.6812 -11.2787 0.5112 -0.0292 19.0084 -9.2522 -9.7562 -11.2787 0.5112 -0.0292 -162.3548 -19.0697 -5.5900 -37.5232 -36.8558 -6.5992 -36.3371 -6.3240 -1.9215 0.0885 -2960.7397 -382.7401 -234.3068 -243.0834 -26.5399 -86.9690 1.1628 -15.2542 0.3969 -587.9929 -561.4089 -109.9140 -4.0458 2.4010 -35.4273 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 0 149.534 AuxInfo=1/0/N:5,6,7,10,4,9,8,1,3,2/E:(1,2,3)/CRV:9.4/rA:27ClON4CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s2;s1s9;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.352246 0.000000 4.428326 3.815357 0.000000 3.565516 2.369844 1.549801 0.000000 4.057308 4.395879 1.529871 2.530946 0.000000 5.098669 4.841333 1.530748 2.485916 2.489313 0.000000 5.715408 4.405243 1.527614 2.535782 2.502225 2.489454 0.000000 3.395386 1.466598 2.622213 1.542170 3.089112 3.914141 3.142409 0.000000 2.842939 1.474127 4.892836 3.525419 5.109846 5.925688 5.631504 2.501710 0.000000 1.906373 2.506311 5.199685 3.881819 5.271294 5.958567 6.262723 3.354502 1.523804 0.000000 4.402309 2.573023 2.147612 1.103471 3.461952 2.676303 2.725659 2.173204 3.932999 4.373827 0.000000 2.798913 2.597714 2.144761 1.102946 2.745264 2.639392 3.461160 2.162206 3.421566 3.326999 1.799168 0.000000 3.227471 4.341065 2.154430 2.673102 1.100462 2.779525 3.449527 3.266052 4.826817 4.685003 3.684740 2.430900 0.000000 5.002501 5.471128 2.153146 3.473692 1.100751 2.643712 2.785462 4.139643 6.210026 6.331347 4.274979 3.684835 1.806603 0.000000 4.126975 4.226559 2.162411 2.849676 1.099329 3.444913 2.678153 2.829273 4.828832 5.212639 3.820131 3.238405 1.798779 1.797304 0.000000 5.654799 4.881620 2.157471 2.685014 3.445860 1.100611 2.731937 4.160246 6.107203 6.215517 2.402738 2.949094 3.756906 3.674142 4.286513 0.000000 5.927938 5.820229 2.159300 3.450915 2.730297 1.100878 2.698143 4.756627 6.890153 6.942694 3.675338 3.662026 3.181176 2.419033 3.691629 1.802215 0.000000 4.542831 4.912906 2.156246 2.713059 2.695777 1.100446 3.444385 4.153947 5.805660 5.559202 3.046242 2.394162 2.529748 2.927236 3.735919 1.800869 1.802162 0.000000 6.223892 4.451432 2.154206 2.734224 3.454702 2.726697 1.100601 3.442893 5.825440 6.514437 2.460649 3.709935 4.280167 3.775775 3.694603 2.505716 3.054108 3.736043 0.000000 5.679527 4.158057 2.160840 2.801483 2.727074 3.449071 1.099193 2.821370 5.289893 6.119465 3.126916 3.799125 3.696153 3.152403 2.438329 3.742586 3.700683 4.286233 1.800474 0.000000 6.450586 5.469072 2.153393 3.484032 2.735496 2.695452 1.101014 4.156391 6.641790 7.196785 3.710421 4.276918 3.762968 2.563104 2.999347 3.060760 2.434533 3.694817 1.802073 1.797017 0.000000 2.879342 2.132890 2.924457 2.204054 2.804087 4.281394 3.582625 1.105352 2.544862 3.230489 3.104460 2.512397 2.840243 3.868408 2.317798 4.766944 5.015493 4.390861 4.149957 3.149320 4.443330 0.000000 4.459164 2.089800 2.938242 2.213679 3.517592 4.322331 2.881680 1.106691 3.187341 4.299888 2.539527 3.103487 3.978204 4.444470 3.078487 4.467784 5.042749 4.797820 3.088236 2.284548 3.906542 1.808826 0.000000 3.811987 2.051358 5.795901 4.356964 6.146132 6.790225 6.413723 3.335140 1.106078 2.139741 4.549967 4.311657 5.905347 7.245899 5.849987 6.841794 7.787654 6.703765 6.471259 6.043081 7.466905 3.541935 3.813870 0.000000 3.006505 2.139409 5.076108 3.924548 5.031348 6.282655 5.712391 2.638670 1.107335 2.184163 4.510306 3.931375 4.806234 6.104002 4.536953 6.601135 7.148412 6.218041 6.062149 5.198996 6.660645 2.298558 3.170305 1.794843 0.000000 2.431058 3.457332 6.227178 4.957642 6.157594 6.998787 7.287194 4.322014 2.183919 1.100900 5.471268 4.385780 5.508776 7.198080 6.025502 7.294597 7.958109 6.546081 7.578589 7.079162 8.204156 4.055918 5.207861 2.481550 2.551490 0.000000 2.437701 2.721979 5.280295 3.886335 5.580871 5.799160 6.397776 3.712894 2.193168 1.099391 4.162565 3.215517 4.977135 6.611149 5.707763 5.909478 6.842447 5.334370 6.506428 6.415317 7.343506 3.849357 4.673477 2.555824 3.111359 1.813126 0.000000 1.6738730 0.5809370 0.4910903 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 23265 LenC2= 4603 LenP2D= 15365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.72D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -865.904062400592 -865.937421237911 -0.033358837319 -866.060337645388 -0.122916407478 -866.064653798581 -0.004316153193 -866.070211280932 -0.005557482351 -866.070337690434 -0.000126409502 -866.070349910629 -0.000012220194 -866.070317122041 0.000032788587 -866.070317260420 -0.000000138379 -866.070317263942 -0.000000003522 -866.070317326581 -0.000000062640 -866.070317327221 -0.000000000640 -866.070317327327 -0.000000000106 -866.070317327331 -0.000000000003 -866.070317327 14 8.633448099317e+02 -3.339218703431e+03 9.524599822578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18147320e+00 -1.01006641e+00 3.27983199e-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 17 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008376550 0.035791978 0.009112013 -0.006156817 0.025627892 -0.027229849 -0.000458781 -0.002523198 0.002180041 0.004325668 0.002780712 -0.002589576 -0.009866992 0.000548816 0.001329126 0.003042535 -0.001618463 0.000994964 -0.008973805 0.000662563 0.000946597 0.010215093 -0.003403888 0.001888820 0.019397869 -0.008545684 0.006154801 -0.007009963 -0.023480393 -0.009699877 0.000355167 -0.002045829 -0.003863081 0.001625052 0.003723032 0.001884948 0.002157546 0.002894460 0.002259403 -0.003991706 0.000888557 0.002150274 0.002814330 -0.000266924 0.001667179 -0.000946735 0.000671336 -0.004492901 -0.004231097 0.000088578 0.000569362 -0.000270024 0.004542606 -0.000484381 0.000873300 -0.002404762 -0.003347576 0.002532643 -0.002107472 0.000108880 -0.004302631 -0.001652685 0.000017197 -0.005195808 0.000537364 0.012261282 -0.006924314 -0.011913498 0.000480266 0.000812463 -0.012456077 -0.001079491 0.000670180 0.000538183 0.010590168 0.001562403 -0.004218904 0.002730981 -0.000432126 -0.002658300 -0.004539569 0.035791978 0.008091745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.090036476878 -866.090052842653 -0.000016365775 -866.090052821060 0.000000021593 -866.090052920301 -0.000000099241 -866.090052926657 -0.000000006356 -866.090052927335 -0.000000000678 -866.090052927378 -0.000000000042 -866.090052927409 -0.000000000031 -866.090052927 8 8.627036598773e+02 -3.383570993274e+03 9.749729049574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O 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 -100.807967 -18.902818 -14.292918 -10.106861 -10.106101 -10.104825 -10.104366 -10.098144 -10.080747 -10.073644 -9.286643 -7.111988 -7.099148 -7.098684 -1.091968 -1.070926 -0.888627 -0.860947 -0.841810 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1.210951 1.381580 1.556836 5.793082 5.811802 5.840969 8.559750 22.297868 22.326157 22.388015 22.406912 22.411278 22.452212 22.481960 31.275091 41.383817 217.432656 137.017131 29.118187 22.050417 15.956060 15.956002 15.956527 15.956009 15.958676 15.959216 15.957595 21.398320 20.480270 20.496813 20.497605 1.807567 2.450508 2.337256 1.660280 1.429117 1.426424 1.949703 1.765809 1.543336 1.553708 1.202042 1.229542 1.285054 1.104609 1.319614 1.084313 1.129369 1.308351 1.210522 1.181407 1.179845 1.156506 1.352126 1.437261 1.353321 1.380122 1.706896 2.092986 2.342688 2.303304 2.309417 2.232603 1.891522 2.034703 1.752136 1.682870 1.500097 1.354935 1.562604 1.235650 1.073900 1.267877 1.336421 1.172644 1.205210 1.210680 1.356464 1.264621 1.302652 1.572292 1.360253 1.567696 1.328248 1.564367 1.616155 1.459594 1.463493 1.495621 1.455060 1.450929 1.337218 1.548340 1.636544 1.559198 1.471166 1.189092 2.010492 1.572878 0.966747 1.697332 2.096039 1.564629 1.673523 1.670530 1.550411 2.055866 2.118617 1.793524 2.347207 2.994818 2.517335 2.508581 2.387556 3.037726 3.136313 2.944606 2.843246 2.981442 2.853284 3.038394 3.022851 3.017333 3.033261 2.957847 2.907507 2.807120 2.805735 2.709466 2.775053 2.846273 2.579141 2.576249 2.687872 2.618362 2.751529 2.753273 2.659590 2.773367 2.610000 2.788107 2.749832 3.113628 4.135353 5.166717 16.518670 16.564471 16.515926 34.764377 57.392711 57.400322 57.401838 57.398410 57.397495 57.381797 57.384132 80.069803 105.846461 561.731380 8.627036598773D+02 PT2088.699S 2017-05-18T00:24:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N C C C C C C C H H H H H H H H H H H H H H H H H 0.016429 -0.236667 -0.089439 -0.401449 -0.567041 -0.538335 -0.561897 -0.251608 -0.210078 -0.640167 0.292490 0.297824 0.284863 0.266167 0.270018 0.273053 0.267089 0.274731 0.280477 0.269998 0.266107 0.228948 0.220307 0.210072 0.219716 0.276701 0.281691 1.00000 -10.10483 -10.10437 -10.09814 -10.08075 -10.07364 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5.79308 5.81180 5.84097 8.55975 22.29787 22.32616 22.38801 22.40691 22.41128 22.45221 22.48196 31.27509 41.38382 217.43266 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.80797 -18.90282 -14.29292 -10.10686 -10.10610 -10.10483 -10.10437 -10.09814 -10.08075 -10.07364 -9.28664 -7.11199 -7.09915 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97396 1.01226 1.08117 0.92858 1.79538 1.79566 1.79638 0.22821 0.22829 0.22829 0.82508 0.82802 0.83692 0.84440 0.85966 0.85932 1.13238 0.85940 0.94525 0.90746 0.92450 1.34807 1.13687 0.14601 0.48118 0.37546 1.15948 0.83086 0.83120 0.76844 0.99804 0.99127 0.99350 0.19796 0.17143 0.17030 1.17443 0.81400 0.74302 0.63330 0.73629 0.95784 0.90895 0.04162 0.17668 0.15955 1.17430 0.81423 0.73851 0.71300 0.98598 0.95504 0.73073 0.20663 0.18802 0.04676 1.17431 0.81420 0.73954 0.70590 0.93270 0.83779 0.89648 0.17389 0.11353 0.15035 1.17429 0.81423 0.73840 0.70971 0.88581 0.79901 0.98730 0.14401 0.08663 0.20839 1.17438 0.81420 0.74166 0.64003 0.77384 0.93449 0.88749 0.04991 0.16382 0.12665 1.17442 0.81422 0.75054 0.58695 0.75776 0.89956 0.92864 0.09412 0.06871 0.18645 1.17450 0.81410 0.74251 0.75630 0.86646 0.82680 0.88702 0.17466 0.08395 0.19949 0.50883 0.20657 0.50599 0.21059 0.50530 0.21210 0.50686 0.23198 0.50852 0.22515 0.50683 0.22294 0.50662 0.22954 0.50650 0.21918 0.50675 0.22088 0.50847 0.22328 0.50651 0.22854 0.51245 0.25771 0.51545 0.24325 0.50777 0.22715 0.51006 0.26167 0.50478 0.20409 0.50645 0.20381 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 Cl O N C C C C C C C H H H H H H H H H H H H H H H H H -0.089444 -0.256582 -0.112458 -0.345676 -0.553190 -0.538671 -0.547795 -0.306490 -0.261364 -0.525782 0.284593 0.283419 0.282604 0.261159 0.266336 0.270231 0.263844 0.274318 0.272369 0.268259 0.264950 0.229848 0.241297 0.265080 0.228273 0.291131 0.289741 1.00000 -2.73025785e+00 -3.04471641e-01 1.78864090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9396 -0.7739 0.4546 6.9974 -24.5169 -64.0327 -63.8952 -4.1163 -0.7135 -4.1042 26.2980 -13.2177 -13.0803 -4.1163 -0.7135 -4.1042 -17.8370 -5.8099 -31.4459 -15.3538 -8.4317 -15.5494 -13.3882 0.6190 -8.8068 -6.5748 -1588.0886 -572.8597 -324.7846 -55.1155 -70.2227 -27.2441 -71.7342 -58.5316 -63.5156 -404.7233 -378.4403 -150.3972 -29.6050 -18.7871 -11.4269 0 -866.0900529 4.624E-9 8.288E-5 19.5519274,-9.8270619,-9.7248655,-3.0603424,-0.5304867,-3.0513701 C01 [X(C7H17Cl1N1O1)] -2.6693091 -0.3333371 -0.111316 @ -0.000071306 0.000055667 0.000052996 -0.000023932 0.000010023 -0.000189811 0.000067775 -0.000023488 -0.000017638 -0.000111755 0.000080323 0.000062292 -0.000025760 -0.000031054 -0.000047554 -0.000025992 0.000002161 -0.000013101 -0.000015528 0.000031439 0.000006994 -0.000321793 -0.000086929 0.000198061 0.000267108 0.000135917 0.000224916 0.000131418 -0.000257157 -0.000204766 0.000050381 -0.000001431 0.000019210 0.000014948 -0.000035377 0.000005924 -0.000006500 -0.000006399 -0.000009390 0.000018238 -0.000020159 -0.000008048 -0.000004940 0.000031507 -0.000005006 0.000009221 0.000008195 0.000018414 0.000018979 -0.000001969 -0.000014411 -0.000009789 -0.000015340 -0.000003833 0.000016457 0.000010464 0.000013982 -0.000014364 0.000009387 -0.000012829 0.000023464 0.000009835 0.000003374 0.000039259 0.000009145 -0.000104593 0.000071587 0.000066227 -0.000006518 -0.000002984 -0.000015613 0.000021287 -0.000014797 -0.000003773 -0.000110841 -0.000027748 0.000035084 0.000033326 -0.000051644 0.000003314 0.000087565 149.534 AuxInfo=1/0/N:5,6,7,10,4,9,8,1,3,2/E:(1,2,3)/CRV:9.4/rA:27ClON4CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s2;s1s9;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000053137 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H17ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.534 1 1 AuxInfo=1/0/N:5,6,7,10,4,9,8,1,3,2/E:(1,2,3)/CRV:9.4/rA:27ClON4CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s2;s1s9;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11811.inp" -scrdir="/scratch/" chk=000053137-Freq.chk nprocshared=8 mem=31GB #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 000053137 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 35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000384 0.000116 0.088752 0.031987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.753095e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.8043760240 142 320 142 45 45 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 27 27 27 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 0 149.534 AuxInfo=1/0/N:5,6,7,10,4,9,8,1,3,2/E:(1,2,3)/CRV:9.4/rA:27ClON4CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s2;s1s9;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.352247 0.000000 4.428326 3.815356 0.000000 3.565515 2.369844 1.549801 0.000000 4.057309 4.395879 1.529872 2.530946 0.000000 5.098669 4.841333 1.530747 2.485916 2.489313 0.000000 5.715408 4.405242 1.527613 2.535782 2.502224 2.489454 0.000000 3.395386 1.466597 2.622213 1.542169 3.089112 3.914141 3.142409 0.000000 2.842939 1.474127 4.892836 3.525419 5.109847 5.925688 5.631504 2.501709 0.000000 1.906373 2.506311 5.199685 3.881819 5.271294 5.958567 6.262723 3.354501 1.523804 0.000000 4.402309 2.573023 2.147612 1.103472 3.461952 2.676303 2.725659 2.173204 3.932999 4.373828 0.000000 2.798913 2.597714 2.144761 1.102945 2.745265 2.639393 3.461160 2.162206 3.421567 3.326999 1.799168 0.000000 3.227471 4.341065 2.154430 2.673102 1.100463 2.779525 3.449527 3.266052 4.826817 4.685003 3.684740 2.430900 0.000000 5.002501 5.471128 2.153146 3.473693 1.100751 2.643712 2.785462 4.139643 6.210026 6.331348 4.274980 3.684836 1.806602 0.000000 4.126975 4.226559 2.162412 2.849676 1.099329 3.444913 2.678153 2.829274 4.828833 5.212639 3.820132 3.238406 1.798779 1.797304 0.000000 5.654798 4.881619 2.157471 2.685013 3.445860 1.100612 2.731937 4.160245 6.107203 6.215516 2.402737 2.949094 3.756905 3.674142 4.286514 0.000000 5.927938 5.820229 2.159301 3.450916 2.730297 1.100878 2.698143 4.756628 6.890153 6.942694 3.675338 3.662027 3.181175 2.419034 3.691630 1.802215 0.000000 4.542831 4.912907 2.156246 2.713059 2.695778 1.100447 3.444385 4.153947 5.805660 5.559202 3.046243 2.394163 2.529747 2.927236 3.735919 1.800870 1.802162 0.000000 6.223892 4.451433 2.154206 2.734225 3.454701 2.726696 1.100602 3.442893 5.825441 6.514437 2.460649 3.709936 4.280167 3.775775 3.694603 2.505716 3.054108 3.736043 0.000000 5.679528 4.158057 2.160840 2.801483 2.727073 3.449072 1.099193 2.821370 5.289893 6.119465 3.126917 3.799126 3.696153 3.152404 2.438329 3.742587 3.700684 4.286234 1.800475 0.000000 6.450586 5.469071 2.153392 3.484032 2.735495 2.695452 1.101013 4.156391 6.641790 7.196785 3.710421 4.276918 3.762968 2.563105 2.999347 3.060760 2.434533 3.694817 1.802073 1.797017 0.000000 2.879342 2.132890 2.924456 2.204054 2.804087 4.281393 3.582625 1.105352 2.544863 3.230489 3.104460 2.512397 2.840243 3.868408 2.317798 4.766944 5.015493 4.390862 4.149957 3.149320 4.443329 0.000000 4.459164 2.089800 2.938242 2.213679 3.517592 4.322331 2.881680 1.106691 3.187340 4.299888 2.539527 3.103487 3.978204 4.444470 3.078487 4.467784 5.042749 4.797821 3.088237 2.284548 3.906542 1.808826 0.000000 3.811988 2.051358 5.795901 4.356964 6.146133 6.790225 6.413723 3.335140 1.106078 2.139742 4.549968 4.311657 5.905347 7.245900 5.849988 6.841794 7.787654 6.703766 6.471260 6.043082 7.466905 3.541935 3.813870 0.000000 3.006506 2.139409 5.076109 3.924548 5.031349 6.282656 5.712390 2.638670 1.107335 2.184164 4.510307 3.931376 4.806235 6.104003 4.536953 6.601135 7.148412 6.218041 6.062150 5.198996 6.660645 2.298559 3.170305 1.794843 0.000000 2.431057 3.457332 6.227177 4.957642 6.157595 6.998787 7.287193 4.322013 2.183919 1.100899 5.471268 4.385779 5.508776 7.198081 6.025503 7.294596 7.958109 6.546081 7.578589 7.079162 8.204155 4.055918 5.207860 2.481550 2.551490 0.000000 2.437702 2.721979 5.280295 3.886335 5.580872 5.799161 6.397776 3.712894 2.193168 1.099391 4.162565 3.215517 4.977135 6.611150 5.707764 5.909478 6.842447 5.334371 6.506429 6.415318 7.343506 3.849358 4.673477 2.555824 3.111359 1.813125 0.000000 C7H17ClNO(1+) 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 0 149.534 AuxInfo=1/0/N:5,6,7,10,4,9,8,1,3,2/E:(1,2,3)/CRV:9.4/rA:27ClON4CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s2;s1s9;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6738729 0.5809370 0.4910903 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= 4851 NPrTT= 23265 LenC2= 4603 LenP2D= 15365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.72D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -865.925711273845 -865.948813459645 -0.023102185800 -866.077380480923 -0.128567021278 -866.081952932688 -0.004572451764 -866.089774105166 -0.007821172478 -866.090178585601 -0.000404480435 -866.090189892856 -0.000011307255 -866.090049423347 0.000140469508 -866.090049541212 -0.000000117864 -866.090049798335 -0.000000257123 -866.090049870323 -0.000000071988 -866.090049871844 -0.000000001522 -866.090049872160 -0.000000000316 -866.090049872155 0.000000000005 -866.090049872167 -0.000000000012 -866.090049872 15 8.627037171055e+02 -3.383571042030e+03 9.749728990288e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.20D-15 1.19D-09 XBig12= 8.52D+01 3.26D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.20D-15 1.19D-09 XBig12= 7.70D+00 5.23D-01. 81 vectors produced by pass 2 Test12= 5.20D-15 1.19D-09 XBig12= 2.92D-02 1.70D-02. 81 vectors produced by pass 3 Test12= 5.20D-15 1.19D-09 XBig12= 5.17D-06 2.09D-04. 32 vectors produced by pass 4 Test12= 5.20D-15 1.19D-09 XBig12= 1.53D-10 1.54D-06. 3 vectors produced by pass 5 Test12= 5.20D-15 1.19D-09 XBig12= 6.63D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 359 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.369 6.956 89.804 2.615 1.991 77.015 151.963 14.420 148.729 7.129 10.288 124.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.500S 2017-05-18T00:25:46.000+02:00 -100.80797 -18.90283 -14.29291 -10.10686 -10.10610 -10.10482 -10.10435 -10.09814 -10.08075 -10.07365 -9.28664 -7.11199 -7.09915 -7.09869 -1.09197 -1.07093 -0.88863 -0.86094 -0.84182 -0.84050 -0.79828 -0.75268 -0.70819 -0.67591 -0.63390 -0.63349 -0.62141 -0.58773 -0.57412 -0.55463 -0.54826 -0.53325 -0.52580 -0.52034 -0.51974 -0.51890 -0.51256 -0.50307 -0.48697 -0.48357 -0.44910 -0.40309 -0.37872 -0.37350 -0.34478 -0.15155 -0.15000 -0.09808 -0.08964 -0.08903 -0.08260 -0.05872 -0.05750 -0.04103 -0.03455 -0.02640 -0.02161 -0.01051 -0.00973 -0.00295 0.00470 0.01057 0.02466 0.03095 0.04753 0.04810 0.06027 0.06299 0.06933 0.07498 0.08799 0.11015 0.12470 0.13134 0.14110 0.14486 0.15385 0.16136 0.16450 0.16898 0.17731 0.18756 0.20449 0.21044 0.22155 0.23250 0.24444 0.28009 0.29723 0.30638 0.32445 0.34252 0.45963 0.49089 0.50846 0.54098 0.57036 0.59815 0.62839 0.65972 0.70175 0.72012 0.74926 0.75960 0.76851 0.78066 0.81268 0.81362 0.85830 0.87610 0.89184 0.90760 0.92354 0.93264 0.96685 0.97130 0.97515 0.98891 1.01933 1.03424 1.04754 1.07700 1.09504 1.14513 1.15880 1.21095 1.38159 1.55686 5.79314 5.81175 5.84099 8.55974 22.29787 22.32615 22.38802 22.40692 22.41129 22.45221 22.48196 31.27509 41.38380 217.43265 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 Cl O N C C C C C C C H H H H H H H H H H H H H H H H H -0.089391 -0.256625 -0.112355 -0.345599 -0.553094 -0.538797 -0.547883 -0.306123 -0.261343 -0.526077 0.284530 0.283429 0.282578 0.261133 0.266299 0.270237 0.263861 0.274346 0.272376 0.268274 0.264948 0.229719 0.241233 0.265079 0.228265 0.291163 0.289817 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O N C C C C C C C -0.089391 -0.256625 -0.112355 0.222360 0.256915 0.269646 0.257715 0.164829 0.232002 0.054903 1.00000 -2.67889166e+00 2.17079942e-01 -1.60502558e-01 1.09368738e+02 6.95634827e+00 8.98041540e+01 2.61539151e+00 1.99073772e+00 7.70151389e+01 -22.4318 -15.1762 -7.6401 -0.0008 0.0019 0.0023 27.7976 38.9311 66.3706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5823 38.5284 66.3257 102.6401 129.8516 173.7719 195.0695 239.8285 253.0614 274.3438 292.2184 327.9659 342.1509 388.5810 432.7103 439.5858 473.7065 501.6501 582.7868 727.3164 771.7051 807.9899 871.3922 899.6061 927.3563 940.6711 965.8540 1012.4522 1048.1778 1052.1639 1066.0039 1081.9286 1117.5209 1138.0748 1162.9855 1202.4195 1218.5550 1235.4714 1251.6293 1265.2452 1298.9335 1315.8165 1337.1501 1361.7939 1389.6639 1424.5695 1427.5102 1429.8775 1442.0810 1443.3803 1453.5040 1463.1352 1465.9847 1469.9425 1472.7419 1486.4360 1486.8114 1500.4686 2984.0081 2995.2080 3025.1497 3026.9582 3029.7553 3033.9367 3053.1786 3059.8032 3070.3274 3113.8346 3141.1808 3143.5235 3146.3370 3148.2031 3151.6964 3154.5051 3155.2119 3.5541 4.6793 3.2142 1.7767 4.5992 3.0998 1.1776 2.9164 1.1495 1.0593 3.4216 2.5147 2.2718 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