Gaussian 09 GINC-KIMIK2027 CBGUSER 000180466 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.58559999999989 0 1 AuxInfo=1/0/N:9,12,11,17,14,8,10,15,16,13,1,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s8;s2s9;s2s8;s3s10;s4s6;s4s5;s5s13;s1s7s15;s6s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18786.inp" -scrdir="/scratch/" chk=000180466.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180466 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 17 16 10 11 12 27 8 13 14 14 15 13 17 16 17 9 11 18 10 19 20 12 21 22 23 24 25 15 26 16 28 1.7022 1.4573 1.4433 1.4292 0.9786 1.4777 1.3976 1.4332 1.3378 1.403 1.3713 1.3531 1.3481 1.3846 1.5459 1.5457 1.1232 1.5383 1.1047 1.1059 1.5379 1.1123 1.1043 1.1027 1.1015 1.1114 1.4517 1.0867 1.4134 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 12 8 8 13 14 13 16 4 4 4 9 9 11 8 8 8 10 10 19 2 2 2 9 9 12 2 2 2 8 8 22 3 3 3 10 10 24 4 4 6 4 4 5 5 5 13 1 1 7 6 6 7 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 27 13 14 14 15 17 17 9 11 18 11 18 18 10 19 20 19 20 20 9 12 21 12 21 21 8 22 23 22 23 23 10 24 25 24 25 25 6 15 15 5 26 26 13 16 16 7 15 15 7 28 28 109.627 110.6359 126.2779 127.4755 106.1707 105.9941 113.9051 118.9214 111.3911 110.8471 107.7303 103.8761 111.269 111.7659 105.9523 111.988 110.2748 112.5353 111.0361 105.1487 107.2836 104.4405 106.4052 115.2826 112.253 110.4318 106.6536 107.8708 104.7228 111.6821 115.4893 109.8727 109.4155 110.6464 103.4211 113.3939 110.3261 109.1768 130.1785 105.6795 124.1408 112.4126 121.0568 126.5234 109.7403 134.2621 115.9974 118.7317 120.7929 120.4755 126.5598 117.7377 115.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 11 11 11 10 10 10 27 27 27 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 4 4 4 11 11 11 18 18 18 4 4 4 9 9 9 18 18 18 8 8 8 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 4 4 6 6 5 5 13 13 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 9 12 21 8 22 23 10 24 25 9 11 18 9 11 18 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 28 1 15 6 28 10 19 20 10 19 20 10 19 20 2 22 23 2 22 23 2 22 23 2 12 21 2 12 21 2 12 21 3 24 25 3 24 25 3 24 25 5 16 5 16 1 7 1 7 -16.134 -138.9536 104.2003 25.8837 -94.2243 148.7742 -74.5039 51.1362 167.9312 -107.4942 137.3693 14.7992 68.8927 -46.2438 -168.8139 -2.8961 177.4997 -179.9112 0.4846 -177.5071 3.4082 -0.5392 -179.6239 0.3407 179.3649 -0.018 -179.8496 -179.4685 0.071 -0.0703 179.9585 179.9506 -0.0725 0.0741 -179.9542 -104.6153 18.4292 135.1473 14.7556 137.8 -105.4819 135.156 -101.7996 14.9185 95.0551 -147.3235 -20.8247 -24.6863 92.9351 -140.5661 -144.7506 -27.1292 99.3697 -0.1131 115.7231 -116.6582 -122.8109 -6.9747 120.6441 119.6271 -124.5367 3.0821 -154.2268 81.7295 -41.0852 88.3265 -35.7172 -158.5319 -40.2008 -164.2444 72.9409 -0.3064 179.5595 -179.941 -0.0751 -0.1271 179.8965 -179.9507 0.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7315 LenP2D= 24334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.68D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00252 0.00300 0.00637 0.01035 0.01226 0.01685 0.01745 0.02032 0.02104 0.02264 0.02448 0.02966 0.03320 0.04076 0.04158 0.04788 0.04964 0.05046 0.05073 0.05203 0.05369 0.05466 0.05950 0.06019 0.06570 0.07162 0.07740 0.08563 0.10567 0.11274 0.11654 0.12826 0.13821 0.15638 0.15972 0.16072 0.16604 0.19042 0.19635 0.21260 0.22043 0.23568 0.23787 0.24555 0.25022 0.25099 0.25307 0.26133 0.27616 0.28634 0.29097 0.29676 0.31444 0.32337 0.32512 0.33056 0.33221 0.33251 0.33350 0.33503 0.34148 0.34483 0.34768 0.35254 0.35586 0.36836 0.39010 0.41862 0.42304 0.43263 0.45510 0.46773 0.49611 0.52119 0.52634 0.53842 0.55302 RFO step: Lambda=-1.17331439D-08. 1 2 0.00035782 0.00000007 0.00000027 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.42027 2.81737 2.78475 2.77579 1.87119 2.79620 2.63510 2.66007 2.54503 2.65334 2.56490 2.57640 2.53904 2.59821 2.95713 2.91826 2.08382 2.95641 2.08713 2.08340 2.90333 2.09565 2.09720 2.07992 2.09767 2.08079 2.72193 2.05640 2.66902 2.06437 1.83914 1.91673 2.18274 2.24754 1.85277 1.81834 1.96631 2.07238 1.96218 1.94544 1.84573 1.78736 1.95452 1.97223 1.83560 1.92031 1.92078 1.96448 1.94226 1.88061 1.84349 1.87495 1.89811 2.02151 1.92444 1.89707 1.81816 1.93079 1.88169 1.91814 1.99527 1.91719 1.93551 1.95353 1.83413 1.92892 1.91044 1.89836 2.23555 1.84085 2.20678 1.98331 2.11530 2.18438 1.92950 2.35945 1.99423 2.06240 2.10248 2.11831 2.20836 2.04573 2.02909 -0.51771 -2.68515 1.54773 0.73974 -1.32055 2.86596 -1.31333 0.84965 2.90719 -1.88365 2.40404 0.25428 1.23838 -0.75711 -2.90688 -0.01750 3.12862 3.13997 0.00290 -3.12887 0.03329 -0.00395 -3.12497 0.00312 3.12318 -0.00112 -3.14064 -3.13568 0.00049 -0.00236 3.13986 3.14144 0.00067 0.00187 -3.14034 -1.76308 0.35674 2.42646 0.32686 2.44668 -1.76678 2.44484 -1.71852 0.35120 1.45056 -2.76365 -0.59865 -0.65102 1.41795 -2.70023 -2.75680 -0.68783 1.47717 0.10060 2.17298 -1.94717 -1.99014 0.08224 2.24527 2.17995 -2.03086 0.13217 -2.95761 1.14861 -0.94186 1.27058 -0.90639 -2.99686 -0.90662 -3.08359 1.10913 -0.00118 3.13880 -3.13835 0.00164 -0.00349 3.13726 3.14024 -0.00220 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 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0.00005 0.00003 -0.00004 0.00002 0.00005 -0.00001 0.00000 -0.00003 -0.00008 0.00000 -0.00004 -0.00004 0.00001 -0.00004 -0.00005 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00003 -0.00010 0.00010 0.00000 0.00004 0.00002 0.00004 0.00006 -0.00005 -0.00007 0.00003 0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 0.00012 -0.00002 0.00004 -0.00004 0.00004 -0.00003 0.00001 0.00006 0.00000 -0.00003 -0.00010 0.00009 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00006 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00006 -0.00008 0.00005 0.00000 -0.00001 0.00079 0.00071 0.00067 -0.00061 -0.00065 -0.00058 -0.00026 -0.00030 -0.00023 0.00027 0.00020 -0.00001 -0.00008 -0.00028 -0.00002 0.00002 0.00028 0.00006 -0.00021 -0.00011 -0.00001 -0.00017 -0.00008 0.00005 0.00015 0.00013 -0.00021 0.00009 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00005 0.00005 0.00003 0.00002 0.00007 0.00009 -0.00005 0.00000 0.00003 -0.00010 -0.00005 -0.00003 0.00003 -0.00004 0.00005 0.00001 -0.00006 0.00004 0.00006 0.00000 0.00009 0.00001 0.00004 0.00006 0.00008 0.00011 0.00014 0.00006 0.00009 0.00011 0.00013 0.00005 0.00006 -0.00002 -0.00028 0.00007 -0.00018 0.00018 3.42021 2.81742 2.78477 2.77576 1.87121 2.79625 2.63509 2.66006 2.54500 2.65326 2.56490 2.57636 2.53901 2.59822 2.95709 2.91821 2.08381 2.95643 2.08715 2.08342 2.90332 2.09563 2.09721 2.07992 2.09770 2.08079 2.72192 2.05640 2.66908 2.06437 1.83912 1.91670 2.18264 2.24765 1.85278 1.81838 1.96633 2.07242 1.96224 1.94539 1.84566 1.78738 1.95456 1.97223 1.83559 1.92033 1.92082 1.96447 1.94227 1.88057 1.84347 1.87494 1.89811 2.02144 1.92442 1.89720 1.81813 1.93083 1.88165 1.91818 1.99524 1.91720 1.93558 1.95353 1.83410 1.92883 1.91053 1.89834 2.23555 1.84084 2.20678 1.98328 2.11526 2.18444 1.92950 2.35946 1.99422 2.06245 2.10245 2.11828 2.20834 2.04578 2.02907 -0.51776 -2.68509 1.54765 0.73980 -1.32055 2.86595 -1.31254 0.85036 2.90786 -1.88426 2.40339 0.25370 1.23812 -0.75741 -2.90710 -0.01723 3.12882 3.13996 0.00282 -3.12916 0.03327 -0.00393 -3.12469 0.00318 3.12297 -0.00123 -3.14065 -3.13585 0.00041 -0.00231 3.14001 3.14158 0.00046 0.00196 -3.14035 -1.76306 0.35677 2.42647 0.32687 2.44670 -1.76678 2.44489 -1.71847 0.35124 1.45058 -2.76358 -0.59855 -0.65107 1.41796 -2.70020 -2.75691 -0.68789 1.47714 0.10063 2.17294 -1.94712 -1.99013 0.08218 2.24531 2.18001 -2.03086 0.13226 -2.95760 1.14864 -0.94180 1.27067 -0.90628 -2.99672 -0.90656 -3.08351 1.10924 -0.00106 3.13885 -3.13829 0.00162 -0.00377 3.13733 3.14006 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001250 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.515380e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 17 16 10 11 12 27 8 13 14 14 15 13 17 16 17 9 11 18 10 19 20 12 21 22 23 24 25 15 26 16 28 1.8099 1.4909 1.4736 1.4689 0.9902 1.4797 1.3944 1.4076 1.3468 1.4041 1.3573 1.3634 1.3436 1.3749 1.5648 1.5443 1.1027 1.5645 1.1045 1.1025 1.5364 1.109 1.1098 1.1006 1.11 1.1011 1.4404 1.0882 1.4124 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 12 8 8 13 14 13 16 4 4 4 9 9 11 8 8 8 10 10 19 2 2 2 9 9 12 2 2 2 8 8 22 3 3 3 10 10 24 4 4 6 4 4 5 5 5 13 1 1 7 6 6 7 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 27 13 14 14 15 17 17 9 11 18 11 18 18 10 19 20 19 20 20 9 12 21 12 21 21 8 22 23 22 23 23 10 24 25 24 25 25 6 15 15 5 26 26 13 16 16 7 15 15 7 28 28 105.375 109.8203 125.0619 128.7746 106.1562 104.183 112.6612 118.7387 112.4244 111.4657 105.7526 102.4081 111.9859 113.0003 105.1721 110.0256 110.0529 112.5564 111.2835 107.7511 105.6242 107.4266 108.7537 115.8239 110.2623 108.6943 104.1726 110.6261 107.8129 109.9012 114.3205 109.8472 110.8968 111.9292 105.0879 110.5192 109.4604 108.768 128.0874 105.4728 126.4392 113.6352 121.1976 125.1556 110.5523 135.1867 114.2608 118.1671 120.463 121.37 126.5299 117.2117 116.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 11 11 11 10 10 10 27 27 27 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 4 4 4 11 11 11 18 18 18 4 4 4 9 9 9 18 18 18 8 8 8 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 4 4 6 6 5 5 13 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 9 12 21 8 22 23 10 24 25 9 11 18 9 11 18 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 28 1 15 6 28 10 19 20 10 19 20 10 19 20 2 22 23 2 22 23 2 22 23 2 12 21 2 12 21 2 12 21 3 24 25 3 24 25 3 24 25 5 16 5 16 1 7 1 -29.6628 -153.8475 88.6784 42.3842 -75.662 164.2074 -75.248 48.6815 166.57 -107.9252 137.7414 14.5689 70.954 -43.3794 -166.5518 -1.0027 179.2567 179.907 0.1664 -179.2713 1.9076 -0.2264 -179.0474 0.1787 178.9452 -0.0642 -179.9453 -179.6612 0.028 -0.1352 179.9007 179.9915 0.0385 0.1072 -179.9284 -101.0173 20.4397 139.0261 18.7276 140.1846 -101.229 140.0791 -98.4639 20.1225 83.1111 -158.3455 -34.2999 -37.3007 81.2426 -154.7117 -157.9532 -39.4099 84.6358 5.7642 124.5026 -111.5648 -114.0265 4.7119 128.6445 124.9019 -116.3597 7.5729 -169.4583 65.8103 -53.9644 72.799 -51.9325 -171.7072 -51.9455 -176.6769 63.5484 -0.0678 179.8403 -179.814 0.0941 -0.2 179.752 179.9222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.58559999999989 AuxInfo=1/0/N:9,12,11,17,14,8,10,15,16,13,1,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s8;s2s9;s2s8;s3s10;s4s6;s4s5;s5s13;s1s7s15;s6s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.900992 0.000000 8.969819 3.589100 0.000000 4.979023 3.214219 5.111226 0.000000 3.295958 4.695428 6.034503 2.303428 0.000000 4.545569 5.476633 7.093142 2.511298 3.646019 0.000000 2.630829 7.320866 8.650985 4.109820 3.762745 2.445353 0.000000 6.426739 2.398052 4.598560 1.477652 3.725756 3.160409 5.260938 0.000000 7.172513 2.412931 3.281902 2.497928 4.405974 4.109675 6.123564 1.545915 0.000000 8.047359 1.457283 2.422579 3.375802 4.950913 5.443256 7.344965 2.462425 1.538338 0.000000 7.300424 1.443257 4.735692 2.489598 4.336861 4.436616 6.409477 1.545654 2.434130 2.370568 0.000000 8.018285 2.367801 1.429192 3.992719 4.899549 6.224461 7.767366 3.577936 2.598518 1.537873 3.539487 0.000000 4.023630 4.597369 6.244468 1.397616 2.334897 1.371260 2.737155 2.565295 3.541829 4.667031 3.728260 5.243857 0.000000 4.574354 3.361738 4.997302 1.433165 1.337822 3.614792 4.522393 2.610432 3.267219 3.668489 3.084773 3.765037 2.263399 0.000000 2.712674 5.318509 6.726796 2.270980 1.403035 2.494420 2.397451 3.714496 4.547941 5.462072 4.652509 5.687752 1.451681 2.189214 0.000000 1.702234 6.710978 7.990932 3.583360 2.595040 2.844027 1.348110 4.951331 5.779006 6.810269 5.963247 7.031144 2.429764 3.590138 1.413384 0.000000 3.918829 6.751156 8.214450 3.643055 4.111261 1.353104 1.384552 4.486441 5.378815 6.717546 5.724422 7.374602 2.283636 4.474942 2.734524 2.353661 0.000000 6.680979 3.316595 5.468388 2.110868 4.394831 2.737062 5.093724 1.123152 2.216077 3.335338 2.222159 4.585071 2.662338 3.474258 4.040028 5.072921 4.082735 0.000000 6.633355 3.201667 3.152280 2.551579 4.048642 4.006905 5.732336 2.211144 1.104735 2.211235 3.317886 2.648534 3.372439 3.116411 4.177950 5.333810 5.130569 2.861090 0.000000 7.918114 3.167117 3.705184 3.329342 5.368034 4.393343 6.575947 2.190405 1.105947 2.193399 3.073794 3.368359 4.152194 4.293920 5.316629 6.431875 5.657403 2.352202 1.755597 0.000000 9.114670 2.067943 2.554038 4.348133 6.050273 6.220526 8.267614 3.213653 2.213495 1.112269 2.964544 2.190083 5.594935 4.760798 6.498644 7.823163 7.529373 3.859965 2.974913 2.357190 0.000000 8.199025 2.068995 5.299953 3.390225 5.368678 4.931350 7.076040 2.206774 2.977591 2.891652 1.104330 4.257005 4.477464 4.155285 5.546448 6.783204 6.239315 2.419374 4.008117 3.265962 3.103696 0.000000 6.932648 2.026785 5.438984 2.609715 4.004266 4.596379 6.288676 2.252096 3.356682 3.228380 1.102698 4.109172 3.754709 2.875670 4.438498 5.728796 5.767355 2.890365 4.075725 4.106953 3.913029 1.806484 0.000000 7.066804 2.841210 2.089530 3.538187 4.027549 5.765302 7.032368 3.544201 2.757183 2.218923 3.757632 1.101525 4.672762 3.053045 4.894587 6.199633 6.799176 4.599760 2.455453 3.692087 3.118166 4.662073 4.156279 0.000000 8.591563 2.468300 2.003769 4.664194 5.378295 7.042182 8.531463 4.267240 3.518559 2.188059 3.841979 1.111377 5.983578 4.243826 6.329135 7.705825 8.196885 5.307424 3.708286 4.286422 2.623259 4.508205 4.234910 1.803547 0.000000 5.461729 2.780087 4.425072 2.200368 2.168176 4.607924 5.605127 2.903546 3.308356 3.227210 2.926096 3.090852 3.293339 1.086653 3.249509 4.629772 5.541439 3.938663 3.277474 4.405406 4.309717 4.026728 2.686288 2.441946 3.354476 0.000000 8.681036 4.062059 0.978645 5.005927 5.955503 6.732060 8.247806 4.554227 3.117289 2.730445 5.000418 1.996546 5.986305 5.017265 6.495902 7.671834 7.793508 5.327202 2.738942 3.416193 2.925655 5.578685 5.765828 2.322271 2.841302 4.636357 0.000000 4.742678 7.574818 9.016367 4.587657 5.214993 2.107223 2.112298 5.230211 6.083152 7.492313 6.482473 8.249392 3.293263 5.531559 3.837426 3.325145 1.104044 4.636420 5.878247 6.191841 8.215509 6.862468 6.590041 7.737037 9.107965 6.582935 8.545356 0.000000 0.9058460 0.2101733 0.1920945 -14.02707 -14.02644 -10.01779 -10.00646 -9.99542 -9.99070 -9.98953 -9.97198 -9.96980 -9.96940 -9.95679 -9.93716 -9.20392 -7.02938 -7.01643 -7.01440 -0.98464 -0.97442 -0.95504 -0.92763 -0.87342 -0.84694 -0.80143 -0.74947 -0.72656 -0.71750 -0.63669 -0.62574 -0.61762 -0.61004 -0.55515 -0.54583 -0.52241 -0.51045 -0.48961 -0.47765 -0.46324 -0.44977 -0.44316 -0.43297 -0.41868 -0.41398 -0.41004 -0.40177 -0.39711 -0.37723 -0.36075 -0.35286 -0.34706 -0.34612 -0.30121 -0.28776 -0.28545 -0.28492 -0.28014 -0.26299 -0.24949 -0.24485 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-84.9870 35.0871 24.3950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.58559999999989 AuxInfo=1/0/N:9,12,11,17,14,8,10,15,16,13,1,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s8;s2s9;s2s8;s3s10;s4s6;s4s5;s5s13;s1s7s15;s6s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.785188 0.000000 9.131513 3.745488 0.000000 5.056264 3.074305 5.138413 0.000000 3.374628 4.486937 6.189373 2.305501 0.000000 4.642760 5.338307 6.956113 2.474204 3.646468 0.000000 2.716057 7.151918 8.591990 4.081987 3.771582 2.445558 0.000000 6.499807 2.381329 4.598438 1.479683 3.736397 3.085089 5.207686 0.000000 7.301895 2.434479 3.200114 2.530759 4.475869 4.055139 6.109449 1.564845 0.000000 8.137136 1.490890 2.475476 3.374218 4.964501 5.389600 7.318044 2.485507 1.564466 0.000000 7.388807 1.473624 4.811587 2.499329 4.353903 4.380753 6.376732 1.544276 2.423228 2.357823 0.000000 8.268393 2.440321 1.468887 4.120162 5.104485 6.252371 7.859629 3.680577 2.627175 1.536374 3.659297 0.000000 4.097886 4.461689 6.227175 1.394434 2.337982 1.357288 2.708747 2.550393 3.562643 4.664577 3.727623 5.355455 0.000000 4.655358 3.150077 5.149832 1.407646 1.346771 3.569334 4.499915 2.603797 3.318349 3.670225 3.088796 3.968934 2.240151 0.000000 2.804048 5.128480 6.776483 2.256286 1.404086 2.497874 2.403296 3.696824 4.582020 5.456571 4.647413 5.836019 1.440384 2.170693 0.000000 1.809928 6.520653 8.007489 3.556709 2.603837 2.833678 1.343603 4.911370 5.790268 6.795196 5.943453 7.164714 2.396113 3.575084 1.412386 0.000000 4.002566 6.610799 8.093294 3.615471 4.117079 1.363373 1.374912 4.424996 5.342105 6.679867 5.682058 7.426098 2.264273 4.442858 2.739916 2.339253 0.000000 6.687192 3.349154 5.418946 2.071564 4.349251 2.615456 4.977932 1.102712 2.226376 3.375205 2.220703 4.660148 2.596388 3.416871 3.964497 4.966417 3.968720 0.000000 6.761929 3.163057 3.054012 2.564228 4.128793 3.927940 5.705276 2.202785 1.104462 2.234504 3.306178 2.683836 3.372423 3.176063 4.209285 5.340823 5.071841 2.825755 0.000000 8.072577 3.225462 3.545997 3.371814 5.450190 4.364463 6.586574 2.201667 1.102490 2.217023 3.021563 3.341696 4.196047 4.344734 5.372308 6.465831 5.645655 2.383025 1.782640 0.000000 9.188894 2.125014 2.654302 4.307666 6.041302 6.129704 8.212806 3.174722 2.208860 1.108972 2.839373 2.163900 5.559747 4.731209 6.467954 7.783709 7.458646 3.851687 3.012517 2.352710 0.000000 8.344602 2.134341 5.180094 3.424219 5.420618 4.922591 7.099304 2.187051 2.835290 2.740937 1.109791 4.205092 4.521565 4.176149 5.588841 6.816541 6.249977 2.453306 3.880052 3.050897 2.788923 0.000000 7.067878 2.091727 5.698445 2.658393 4.117996 4.499781 6.247410 2.235222 3.400026 3.305794 1.100646 4.417978 3.755441 2.998234 4.477235 5.736280 5.686757 2.782664 4.145880 4.065915 3.844988 1.808999 0.000000 7.339635 2.741985 2.146553 3.683411 4.241511 5.852865 7.179981 3.661307 2.838088 2.188198 3.848608 1.110039 4.822508 3.261001 5.073683 6.374573 6.913792 4.694351 2.567779 3.751596 3.093107 4.622771 4.440366 0.000000 8.950715 2.623895 2.052338 4.872614 5.689840 7.144570 8.717461 4.426586 3.554601 2.167969 4.044942 1.101108 6.178612 4.551140 6.575312 7.941687 8.329890 5.436190 3.750800 4.235181 2.512229 4.527891 4.677480 1.797534 0.000000 5.537445 2.541468 4.665108 2.180037 2.164647 4.561221 5.584484 2.906741 3.369896 3.231615 2.931362 3.337451 3.274124 1.088199 3.230605 4.617088 5.510035 3.900788 3.356047 4.457656 4.283139 4.030617 2.855209 2.657992 3.717001 0.000000 8.700662 4.144200 0.990191 4.921881 5.981752 6.479858 8.054115 4.472570 3.000069 2.789599 4.999714 2.030874 5.847205 5.047999 6.414665 7.550689 7.547311 5.197083 2.577206 3.269344 3.098595 5.407333 5.912887 2.363523 2.880613 4.759330 0.000000 4.815576 7.434337 8.831894 4.543882 5.208861 2.101019 2.100660 5.144655 6.011847 7.430201 6.414727 8.257849 3.261676 5.483338 3.831607 3.305647 1.092419 4.505239 5.782917 6.143056 8.118104 6.846440 6.464392 7.818509 9.192145 6.534327 8.240884 0.000000 0.8907016 0.2069174 0.1919092 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7314 LenP2D= 24296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.68D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1215.87249478245 -1215.85086141306 0.021633369392 -1216.04695195291 -0.196090539850 -1216.05240083089 -0.005448877982 -1216.08375576578 -0.031354934893 -1216.08653645926 -0.002780693478 -1216.08675369556 -0.000217236301 -1216.08679802977 -0.000044334214 -1216.08679940533 -0.000001375558 -1216.08675284283 0.000046562503 -1216.08675315952 -0.000000316694 -1216.08675304155 0.000000117973 -1216.08675330284 -0.000000261291 -1216.08675331075 -0.000000007908 -1216.08675331136 -0.000000000612 -1216.08675331138 -0.000000000017 -1216.08675331142 -0.000000000039 -1216.08675331138 0.000000000038 -1216.08675331 18 1.211822752691e+03 -5.457728749481e+03 1.729342572683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02109609e+00 -1.37423085e+00 -1.62333220e-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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.026007402 0.038927330 0.009315966 0.000002290 0.015157709 -0.006464290 0.019554760 0.000678471 0.019276050 -0.006467477 0.005975108 0.001971430 -0.003217751 0.008929985 0.001435040 0.016404850 0.002667553 -0.004321277 0.000227007 -0.009826106 -0.000722252 -0.011294396 -0.006940712 -0.005877609 0.003967271 -0.013908396 0.010236312 0.010160958 0.008677557 -0.001493048 0.001205398 -0.003847038 -0.011026667 0.011026173 0.001973405 -0.009758021 -0.012747119 0.003213131 0.003215946 -0.006059404 -0.020646188 0.000254936 0.014601336 -0.008196508 -0.004693564 0.024940442 -0.034377313 -0.008624876 -0.009499933 0.004831102 0.002955725 0.001011054 0.013450664 0.002098828 -0.002187684 0.002065010 -0.002162114 -0.000060550 0.000649069 -0.002587701 -0.000766573 0.002857464 0.007738089 -0.004869226 -0.005376290 -0.001833313 -0.006316459 -0.005919508 -0.000881280 -0.007482053 0.001079271 -0.003443027 -0.007147184 -0.005084578 -0.001269323 0.000128047 0.001547893 -0.000633554 -0.003317406 -0.004721158 0.008128405 0.004211029 0.006163075 -0.000834809 0.038927330 0.010116249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.10185239079 -1216.10187026012 -0.000017869325 -1216.10187016048 0.000000099639 -1216.10187038587 -0.000000225394 -1216.10187039980 -0.000000013934 -1216.10187040335 -0.000000003542 -1216.10187040353 -0.000000000180 -1216.10187040355 -0.000000000025 -1216.10187040356 -0.000000000011 -1216.10187040 9 1.211498544337e+03 -5.444418366158e+03 1.722895673292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712741 -18.793871 -18.780595 -14.093539 -14.039696 -14.031750 -14.026682 -10.021569 -10.006041 -9.992817 -9.991330 -9.989620 -9.978147 -9.975339 -9.972090 -9.963613 -9.939455 -9.191543 -7.017471 -7.004174 -7.002527 -0.987043 -0.969588 -0.945871 -0.931797 -0.870709 -0.843406 -0.781729 -0.748352 -0.726064 -0.718804 -0.639242 -0.629521 -0.620538 -0.614318 -0.554325 -0.545423 -0.520671 -0.508154 -0.487646 -0.476875 -0.465720 -0.454558 -0.439793 -0.424355 -0.420309 -0.413763 -0.409154 -0.398747 -0.392843 -0.377903 -0.358564 -0.351870 -0.346148 -0.340699 -0.306353 -0.293598 -0.286002 -0.282785 -0.274932 -0.268128 -0.252357 -0.246398 -0.242495 -0.233076 -0.228521 -0.102160 -0.070522 -0.037763 -0.021146 0.002381 0.026280 0.042513 0.061390 0.067141 0.073478 0.085108 0.091256 0.103006 0.106107 0.113697 0.115744 0.125664 0.131718 0.138053 0.153235 0.156957 0.165979 0.170320 0.182659 0.185134 0.197357 0.210133 0.212891 0.231128 0.237465 0.238531 0.244477 0.258633 0.262638 0.271180 0.281788 0.286772 0.294820 0.299057 0.304245 0.308316 0.321904 0.324332 0.335981 0.341012 0.354847 0.361344 0.371631 0.375356 0.387153 0.395060 0.396847 0.408087 0.421551 0.428353 0.447998 0.457387 0.473857 0.487344 0.504620 0.506690 0.523483 0.548706 0.552081 0.556958 0.598165 0.614348 0.621889 0.634013 0.641343 0.656321 0.668938 0.678244 0.695421 0.712971 0.716999 0.732634 0.759901 0.785889 0.800361 0.808952 0.823405 0.832659 0.853881 0.883718 0.891740 0.900249 0.929867 0.938513 0.959207 0.993505 1.004306 1.016119 1.040737 1.050849 1.069799 1.083502 1.105813 1.120831 1.125310 1.156415 1.161427 1.203360 1.225527 1.239457 1.274129 1.379294 1.404506 1.419417 1.446321 1.486754 1.638684 1.749887 5.869360 5.893206 5.904558 8.829850 22.322337 22.422929 22.434864 22.471792 22.496909 22.529789 22.560794 22.596382 22.631706 22.666994 31.446216 31.484000 31.496990 31.532878 41.453229 41.513315 217.733896 137.016823 29.117858 29.119147 22.044266 22.045959 22.045525 22.046836 15.956224 15.952658 15.954790 15.956332 15.958444 15.957626 15.958935 15.951874 15.958676 15.956351 21.398389 20.478938 20.497096 20.498934 1.823383 2.300349 2.556855 1.874786 2.041665 2.119353 2.651921 1.785943 1.852166 1.824062 1.607258 1.810572 1.775852 1.736035 1.549862 1.783361 1.466714 1.544504 1.421940 1.503480 1.406116 1.177731 1.487692 1.509832 1.452951 1.502668 1.334482 1.515766 1.937931 1.359393 1.335754 1.361848 1.482864 1.511573 2.161371 1.963003 2.000323 2.034716 2.428526 1.680835 1.934894 2.079128 1.981323 2.195939 2.010866 1.804310 1.899868 1.925429 2.897826 1.780518 1.470884 1.578030 1.697300 2.113586 1.544042 1.637521 1.598923 1.458224 1.352757 1.973837 1.667399 1.697853 1.470838 1.720021 1.698897 1.665738 1.624253 1.524440 1.536680 1.471660 1.486650 1.829097 1.746931 1.366555 1.489581 1.460676 2.085394 1.787848 1.396245 1.641876 1.622467 1.372060 1.806094 1.888218 2.007008 1.655421 1.874022 1.710080 1.973425 1.965727 2.105996 1.988078 1.673423 2.487306 2.163758 2.433010 2.099483 2.174073 2.318895 2.028988 2.655032 2.037895 2.590640 2.016177 2.434245 1.963139 2.580494 2.177120 2.785536 2.801021 2.438905 2.307170 2.088194 2.461304 2.460255 2.391860 2.265417 2.636112 2.465870 2.582984 2.406435 2.673840 2.634199 2.699919 2.767438 2.660290 2.824105 2.510533 3.004138 2.645342 2.794367 2.794481 2.905625 2.586865 2.983166 2.835724 2.826638 2.954577 2.826572 2.754469 2.758256 2.830770 2.728631 2.994424 3.330767 3.015774 2.698968 2.748169 2.850909 3.001170 3.302474 3.960118 3.994100 3.132506 3.812318 4.266922 4.540806 5.180316 16.517022 16.514334 16.580289 34.870402 57.406714 57.413334 57.401448 57.399294 57.410879 57.402640 57.398670 57.385585 57.375339 57.392441 80.072792 80.071082 80.068947 80.068516 105.852486 105.844815 561.957501 1.211498544337D+03 PT2829.700S Thu Oct 5 21:01:49 2017 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 Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H 0.096040 -0.258094 -0.421436 -0.184616 -0.030087 -0.013020 0.048741 -0.159606 -0.497427 -0.001727 -0.351857 -0.409796 0.122189 -0.195829 0.105199 -0.335384 -0.356036 0.279069 0.241768 0.249355 0.258155 0.221748 0.248277 0.200633 0.251309 0.302132 0.338996 0.251303 0.00000 -14.03175 -14.02668 -10.02157 -10.00604 -9.99282 -9.99133 -9.98962 -9.97815 -9.97534 -9.97209 -9.96361 -9.93946 -9.19154 -7.01747 -7.00417 -7.00253 -0.98704 -0.96959 -0.94587 -0.93180 -0.87071 -0.84341 -0.78173 -0.74835 -0.72606 -0.71880 -0.63924 -0.62952 -0.62054 -0.61432 -0.55432 -0.54542 -0.52067 -0.50815 -0.48765 -0.47687 -0.46572 -0.45456 -0.43979 -0.42436 -0.42031 -0.41376 -0.40915 -0.39875 -0.39284 -0.37790 -0.35856 -0.35187 -0.34615 -0.34070 -0.30635 -0.29360 -0.28600 -0.28278 -0.27493 -0.26813 -0.25236 -0.24640 -0.24249 -0.23308 -0.22852 -0.10216 -0.07052 -0.03776 -0.02115 0.00238 0.02628 0.04251 0.06139 0.06714 0.07348 0.08511 0.09126 0.10301 0.10611 0.11370 0.11574 0.12566 0.13172 0.13805 0.15323 0.15696 0.16598 0.17032 0.18266 0.18513 0.19736 0.21013 0.21289 0.23113 0.23746 0.23853 0.24448 0.25863 0.26264 0.27118 0.28179 0.28677 0.29482 0.29906 0.30424 0.30832 0.32190 0.32433 0.33598 0.34101 0.35485 0.36134 0.37163 0.37536 0.38715 0.39506 0.39685 0.40809 0.42155 0.42835 0.44800 0.45739 0.47386 0.48734 0.50462 0.50669 0.52348 0.54871 0.55208 0.55696 0.59816 0.61435 0.62189 0.63401 0.64134 0.65632 0.66894 0.67824 0.69542 0.71297 0.71700 0.73263 0.75990 0.78589 0.80036 0.80895 0.82340 0.83266 0.85388 0.88372 0.89174 0.90025 0.92987 0.93851 0.95921 0.99350 1.00431 1.01612 1.04074 1.05085 1.06980 1.08350 1.10581 1.12083 1.12531 1.15642 1.16143 1.20336 1.22553 1.23946 1.27413 1.37929 1.40451 1.41942 1.44632 1.48675 1.63868 1.74989 5.86936 5.89321 5.90456 8.82985 22.32234 22.42293 22.43486 22.47179 22.49691 22.52979 22.56079 22.59638 22.63171 22.66699 31.44622 31.48400 31.49699 31.53288 41.45323 41.51332 217.73390 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 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0.20989 0.12587 0.28784 0.24304 1.68539 -0.58221 -0.13670 -0.37143 0.17985 -0.52827 0.24115 0.82415 -0.78161 0.25204 -0.44084 0.56734 0.89440 0.38601 0.47776 -0.47990 0.07968 -0.80414 0.48603 0.68592 0.74505 0.16043 0.01943 -0.35266 -0.07484 0.28471 0.36367 -0.34127 0.62031 0.37218 0.26427 -0.87788 -0.94974 0.56016 0.03419 -2.18114 2.45629 0.09422 0.22210 1.77461 -0.59997 -0.43491 -1.47279 0.39115 0.55526 0.12501 0.12701 0.05197 0.00061 0.00819 -0.03004 -0.08907 -0.15456 -0.01072 -0.03101 -0.04477 0.01145 -0.05339 0.00009 -0.01636 -0.00242 0.04085 -0.04990 -0.08121 0.02023 -0.01640 -0.00771 -0.00151 -0.01967 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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|28 H 1S|2S 0.74386 1.22398 0.97511 1.00953 1.09903 0.90589 1.79636 1.78968 1.80092 0.22763 0.22812 0.22770 0.84413 0.75882 0.89707 0.82195 0.68624 0.93855 1.13245 0.85930 0.94837 0.92551 1.17917 1.14716 1.06708 0.35222 0.37527 0.28064 1.13238 0.85948 0.94866 0.90684 1.12663 1.27277 1.03113 0.40221 0.48119 0.27424 1.15923 0.83095 0.83255 0.70680 0.98769 0.98470 1.11022 0.10841 0.05745 0.39735 1.15988 0.83018 0.89592 0.78208 0.90167 1.11341 0.87413 -0.04461 0.25855 0.25870 1.15976 0.83032 0.88936 0.73227 0.98141 1.07393 0.87417 0.01937 0.18643 0.27130 1.15973 0.83036 0.88752 0.72389 1.13750 0.91707 0.88316 0.26304 -0.15247 0.28802 1.17437 0.81409 0.73797 0.56697 0.83685 0.88052 0.87638 0.06677 0.17121 0.02962 1.17430 0.81417 0.72601 0.64067 0.85197 0.92650 0.88725 0.08382 0.21126 0.17091 1.17450 0.81400 0.75002 0.53367 0.90912 0.88007 0.74343 0.08398 0.07465 0.01878 1.17442 0.81409 0.74542 0.63443 0.83296 0.85674 0.89883 0.13035 0.15316 0.10717 1.17441 0.81417 0.74587 0.63497 0.91820 0.89037 0.77976 0.20788 0.12052 0.11858 1.17428 0.81407 0.77059 0.25254 0.84313 0.91898 0.83398 0.00680 0.06690 0.19522 1.17445 0.81412 0.78418 0.45362 0.94663 0.80569 0.80656 0.10742 0.11078 0.19979 1.17427 0.81400 0.75963 0.33641 0.90996 0.86269 0.85037 -0.18500 0.14772 0.19358 1.17444 0.81403 0.74958 0.69597 0.87711 0.84861 0.80218 0.16191 -0.02289 0.21926 1.17446 0.81423 0.78389 0.47815 0.85207 0.93646 0.76732 0.18433 0.16304 0.20421 0.50972 0.21702 0.51110 0.25581 0.51248 0.23721 0.51552 0.23878 0.51309 0.26711 0.51295 0.23372 0.51414 0.28426 0.51435 0.23602 0.50623 0.18439 0.49022 0.16596 0.51339 0.23003 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 Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H 0.025422 -0.267160 -0.435534 -0.175360 -0.029915 -0.018312 0.062182 -0.154744 -0.486849 0.017758 -0.347565 -0.404708 0.123512 -0.203249 0.136383 -0.320192 -0.358172 0.273265 0.233090 0.250310 0.245700 0.219801 0.253332 0.201597 0.249638 0.309374 0.343824 0.256574 0.00000 1.30992184e+00 -1.53993121e+00 -3.64751101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3295 -3.9141 -0.9271 5.2216 -132.2709 -110.1187 -102.8004 -0.7958 0.9403 -0.0431 -17.2075 4.9446 12.2629 -0.7958 0.9403 -0.0431 3.2560 -95.9254 -52.3291 24.7342 -63.4881 -61.0401 11.3850 -34.3156 -20.9108 1.5034 -6406.0337 -1121.3499 -598.1545 152.5878 40.0910 259.2408 -104.3849 209.7192 -101.0110 -1030.2814 -1113.5149 -296.0487 -61.9765 38.8374 31.7847 0 -1216.1018704 3.758E-9 1.505E-5 -12.793389,3.6762018,9.1171872,-0.5916644,0.6990963,-0.0320361 C01[X(C10H11Cl1N4O2)] 1.3099218 -1.5399312 -0.3647511 @ 0.000009314 -0.000025402 0.000013374 0.000003003 0.000037355 0.000001718 0.000002210 0.000015393 -0.000003607 -0.000007981 0.000024169 -0.000001610 -0.000013138 -0.000028539 0.000007873 -0.000017891 -0.000003199 -0.000016334 0.000006157 -0.000000429 -0.000004742 0.000026147 0.000004515 -0.000009746 -0.000002314 -0.000019962 -0.000009877 0.000012845 -0.000004726 0.000008697 -0.000009648 -0.000012918 0.000004921 0.000013529 -0.000017520 0.000021698 0.000004282 0.000009440 -0.000011751 -0.000008109 0.000016489 0.000030540 0.000032955 0.000001784 0.000006996 -0.000040332 -0.000000191 -0.000006765 0.000022431 -0.000021911 -0.000022413 -0.000000079 0.000011008 -0.000017469 -0.000002117 -0.000003486 0.000001858 0.000002147 -0.000000290 -0.000012785 -0.000007244 0.000004461 -0.000002622 0.000003936 0.000026791 -0.000012244 -0.000001756 0.000027738 0.000000659 -0.000011166 -0.000003818 0.000019607 -0.000001660 0.000003171 0.000022515 0.000001635 0.000000162 0.000008488 -0.000014854 -0.000033190 0.000007172 -0.000002303 -0.000006896 -0.000024150 243.58559999999989 AuxInfo=1/0/N:9,12,11,17,14,8,10,15,16,13,1,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s8;s2s9;s2s8;s3s10;s4s6;s4s5;s5s13;s1s7s15;s6s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000180466 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.58559999999989 0 1 AuxInfo=1/0/N:9,12,11,17,14,8,10,15,16,13,1,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s8;s2s9;s2s8;s3s10;s4s6;s4s5;s5s13;s1s7s15;s6s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19541.inp" -scrdir="/scratch/" chk=000180466-Freq.chk nprocshared=4 mem=7GB #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 000180466 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000216 0.000059 0.102122 0.032378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.9223390618 200 464 200 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 243.58559999999989 AuxInfo=1/0/N:9,12,11,17,14,8,10,15,16,13,1,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s8;s2s9;s2s8;s3s10;s4s6;s4s5;s5s13;s1s7s15;s6s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.785187 0.000000 9.131512 3.745488 0.000000 5.056264 3.074305 5.138412 0.000000 3.374628 4.486936 6.189372 2.305501 0.000000 4.642760 5.338307 6.956113 2.474204 3.646468 0.000000 2.716057 7.151918 8.591990 4.081987 3.771583 2.445557 0.000000 6.499807 2.381329 4.598438 1.479682 3.736395 3.085089 5.207686 0.000000 7.301895 2.434479 3.200114 2.530759 4.475868 4.055139 6.109450 1.564845 0.000000 8.137136 1.490890 2.475476 3.374218 4.964500 5.389600 7.318045 2.485508 1.564466 0.000000 7.388806 1.473624 4.811586 2.499328 4.353902 4.380753 6.376732 1.544275 2.423228 2.357823 0.000000 8.268393 2.440321 1.468887 4.120162 5.104484 6.252370 7.859629 3.680577 2.627175 1.536373 3.659297 0.000000 4.097886 4.461689 6.227175 1.394435 2.337982 1.357287 2.708747 2.550393 3.562643 4.664577 3.727623 5.355455 0.000000 4.655358 3.150076 5.149831 1.407646 1.346771 3.569334 4.499915 2.603796 3.318349 3.670224 3.088795 3.968934 2.240151 0.000000 2.804048 5.128479 6.776482 2.256285 1.404087 2.497874 2.403296 3.696823 4.582020 5.456571 4.647412 5.836018 1.440384 2.170693 0.000000 1.809928 6.520653 8.007488 3.556709 2.603837 2.833677 1.343603 4.911369 5.790268 6.795196 5.943453 7.164715 2.396113 3.575085 1.412387 0.000000 4.002566 6.610798 8.093293 3.615470 4.117079 1.363372 1.374912 4.424996 5.342105 6.679867 5.682057 7.426098 2.264273 4.442857 2.739916 2.339252 0.000000 6.687193 3.349154 5.418945 2.071564 4.349251 2.615457 4.977932 1.102712 2.226376 3.375205 2.220702 4.660148 2.596389 3.416871 3.964497 4.966417 3.968720 0.000000 6.761929 3.163056 3.054012 2.564228 4.128793 3.927940 5.705276 2.202785 1.104462 2.234504 3.306178 2.683836 3.372423 3.176063 4.209285 5.340823 5.071841 2.825756 0.000000 8.072576 3.225461 3.545997 3.371813 5.450189 4.364462 6.586574 2.201667 1.102490 2.217023 3.021562 3.341695 4.196047 4.344733 5.372307 6.465830 5.645654 2.383024 1.782639 0.000000 9.188894 2.125014 2.654302 4.307666 6.041302 6.129704 8.212807 3.174723 2.208861 1.108972 2.839373 2.163899 5.559748 4.731209 6.467954 7.783709 7.458646 3.851687 3.012516 2.352711 0.000000 8.344601 2.134341 5.180094 3.424218 5.420617 4.922590 7.099304 2.187051 2.835290 2.740938 1.109791 4.205091 4.521565 4.176148 5.588840 6.816540 6.249976 2.453305 3.880051 3.050897 2.788923 0.000000 7.067878 2.091727 5.698445 2.658394 4.117996 4.499781 6.247410 2.235222 3.400027 3.305795 1.100646 4.417978 3.755442 2.998234 4.477235 5.736281 5.686757 2.782663 4.145880 4.065915 3.844989 1.808999 0.000000 7.339635 2.741984 2.146553 3.683410 4.241511 5.852865 7.179982 3.661306 2.838088 2.188198 3.848608 1.110039 4.822508 3.261001 5.073683 6.374573 6.913791 4.694351 2.567778 3.751595 3.093107 4.622771 4.440366 0.000000 8.950715 2.623895 2.052338 4.872614 5.689840 7.144570 8.717461 4.426587 3.554601 2.167969 4.044942 1.101109 6.178613 4.551140 6.575312 7.941687 8.329890 5.436190 3.750800 4.235181 2.512229 4.527891 4.677480 1.797534 0.000000 5.537445 2.541468 4.665109 2.180037 2.164646 4.561220 5.584485 2.906741 3.369897 3.231616 2.931363 3.337451 3.274125 1.088198 3.230605 4.617088 5.510034 3.900788 3.356047 4.457657 4.283139 4.030617 2.855209 2.657993 3.717001 0.000000 8.700661 4.144200 0.990191 4.921881 5.981752 6.479858 8.054116 4.472571 3.000069 2.789599 4.999714 2.030874 5.847206 5.047999 6.414665 7.550690 7.547311 5.197083 2.577207 3.269344 3.098595 5.407333 5.912888 2.363523 2.880613 4.759331 0.000000 4.815576 7.434337 8.831894 4.543881 5.208861 2.101020 2.100660 5.144654 6.011847 7.430201 6.414727 8.257849 3.261676 5.483339 3.831607 3.305646 1.092419 4.505240 5.782917 6.143056 8.118104 6.846439 6.464392 7.818509 9.192145 6.534327 8.240884 0.000000 C10H11ClN4O2 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 0 243.58559999999989 AuxInfo=1/0/N:9,12,11,17,14,8,10,15,16,13,1,7,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s8;s2s9;s2s8;s3s10;s4s6;s4s5;s5s13;s1s7s15;s6s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8907017 0.2069174 0.1919092 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= 8256 NPrTT= 42005 LenC2= 7314 LenP2D= 24296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.68D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1215.90334612608 -1215.87254597670 0.030800149376 -1216.06406163255 -0.191515655848 -1216.07209967817 -0.008038045622 -1216.09924019553 -0.027140517363 -1216.10140930948 -0.002169113942 -1216.10161745960 -0.000208150127 -1216.10166525585 -0.000047796245 -1216.10166760325 -0.000002347405 -1216.10194968341 -0.000282080158 -1216.10194977862 -0.000000095208 -1216.10194996897 -0.000000190347 -1216.10195022223 -0.000000253260 -1216.10195023496 -0.000000012729 -1216.10195023631 -0.000000001357 -1216.10195023656 -0.000000000242 -1216.10195023657 -0.000000000018 -1216.10195023661 -0.000000000039 -1216.10195024 18 1.211498239534e+03 -5.444418302238e+03 1.722895773406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083702. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 3.66D+02 1.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 1.47D+02 1.66D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 1.15D+00 1.93D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 2.01D-03 7.20D-03. 68 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 5.03D-07 4.66D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 2.89D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 3.78D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.809 -5.455 142.075 11.026 14.861 100.482 351.353 -17.758 296.680 32.739 53.436 174.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.400S Thu Oct 5 21:09:02 2017 -100.71274 -18.79391 -18.78059 -14.09355 -14.03970 -14.03175 -14.02668 -10.02156 -10.00604 -9.99282 -9.99133 -9.98963 -9.97816 -9.97534 -9.97208 -9.96361 -9.93945 -9.19154 -7.01747 -7.00417 -7.00252 -0.98704 -0.96960 -0.94586 -0.93180 -0.87071 -0.84341 -0.78173 -0.74835 -0.72606 -0.71880 -0.63924 -0.62952 -0.62054 -0.61432 -0.55432 -0.54542 -0.52067 -0.50816 -0.48764 -0.47688 -0.46572 -0.45456 -0.43979 -0.42435 -0.42031 -0.41376 -0.40916 -0.39874 -0.39284 -0.37790 -0.35856 -0.35187 -0.34615 -0.34070 -0.30636 -0.29359 -0.28600 -0.28279 -0.27493 -0.26813 -0.25236 -0.24640 -0.24249 -0.23309 -0.22852 -0.10216 -0.07052 -0.03776 -0.02114 0.00239 0.02627 0.04251 0.06136 0.06714 0.07350 0.08511 0.09126 0.10302 0.10610 0.11370 0.11574 0.12567 0.13172 0.13806 0.15324 0.15695 0.16598 0.17032 0.18266 0.18514 0.19737 0.21010 0.21289 0.23115 0.23748 0.23853 0.24448 0.25864 0.26262 0.27118 0.28177 0.28677 0.29481 0.29908 0.30424 0.30834 0.32191 0.32431 0.33598 0.34100 0.35484 0.36134 0.37157 0.37536 0.38716 0.39506 0.39685 0.40811 0.42155 0.42833 0.44796 0.45740 0.47384 0.48734 0.50463 0.50670 0.52346 0.54872 0.55208 0.55695 0.59817 0.61433 0.62189 0.63401 0.64133 0.65631 0.66892 0.67824 0.69544 0.71299 0.71700 0.73265 0.75992 0.78589 0.80036 0.80897 0.82341 0.83266 0.85387 0.88372 0.89174 0.90027 0.92987 0.93852 0.95921 0.99351 1.00432 1.01612 1.04075 1.05084 1.06977 1.08350 1.10580 1.12083 1.12532 1.15644 1.16143 1.20337 1.22552 1.23945 1.27412 1.37928 1.40452 1.41941 1.44632 1.48672 1.63868 1.74986 5.86933 5.89321 5.90456 8.82987 22.32234 22.42293 22.43487 22.47180 22.49691 22.52979 22.56079 22.59638 22.63171 22.66700 31.44621 31.48400 31.49699 31.53288 41.45323 41.51329 217.73390 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 Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H 0.025481 -0.267002 -0.435539 -0.175294 -0.029934 -0.018348 0.062151 -0.154861 -0.486607 0.017525 -0.347659 -0.404644 0.123505 -0.203374 0.136329 -0.320248 -0.358101 0.273193 0.233065 0.250315 0.245670 0.219866 0.253394 0.201610 0.249617 0.309494 0.343824 0.256573 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 Cl O O N N N N C C C C C C C C C C 0.025481 -0.267002 -0.091715 -0.175294 -0.029934 -0.018348 0.062151 0.118332 -0.003227 0.263196 0.125600 0.046583 0.123505 0.106120 0.136329 -0.320248 -0.101528 0.00000 -1.47951381e+00 1.41057921e+00 2.03951482e-01 1.99809216e+02 -5.45487555e+00 1.42074502e+02 1.10263942e+01 1.48606480e+01 1.00481926e+02 0.0027 0.0029 0.0030 4.2808 5.4286 12.8618 20.5860 33.7493 61.0685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3701 33.6266 60.9495 80.0128 110.9499 142.1139 164.7267 211.0479 226.0892 228.2639 264.8635 287.7789 304.6787 378.2526 394.7266 411.5657 429.2481 538.9500 545.7091 550.5687 622.5589 628.6062 646.0102 659.2073 678.5309 764.7752 791.2145 800.0960 814.3835 878.2333 878.4034 888.0849 896.5349 916.1144 928.9534 969.9753 974.7626 1005.1360 1045.2478 1056.9951 1092.9437 1111.4332 1120.5659 1138.8247 1167.9641 1172.5447 1197.8337 1212.6727 1228.4367 1269.1124 1276.2455 1292.0748 1296.0396 1303.1015 1313.2616 1326.8471 1352.2543 1363.3219 1371.6607 1392.3519 1402.5066 1442.0807 1461.4747 1469.0147 1475.0689 1504.3356 1561.2290 2970.2257 2971.3528 2990.9507 3020.1167 3069.2296 3089.4480 3100.1469 3104.8058 3187.1445 3235.4153 3566.7573 5.9891 6.7562 4.8631 3.1834 7.1520 7.2118 5.1464 8.7992 3.6878 4.8868 5.3897 1.2700 2.6279 13.8138 5.1384 2.1517 3.7423 6.0896 4.6883 5.1271 6.7030 6.3236 6.8300 5.3482 5.8290 3.8626 9.0219 10.0370 3.3566 1.6835 1.3979 4.3172 4.2797 1.4330 3.2871 2.1129 4.4894 4.9104 1.9822 2.1205 3.8402 4.5866 1.7008 1.4469 2.6109 1.6557 1.5184 1.4215 1.6209 1.2433 3.5613 1.3863 4.3752 4.1097 1.3026 1.3032 1.3490 5.3248 1.3017 1.4409 1.8356 4.3719 1.0823 1.0853 1.1095 9.2017 11.0510 1.0702 1.0689 1.0821 1.0623 1.0886 1.1016 1.0972 1.0982 1.0929 1.0995 1.0666 0.0012 0.0045 0.0106 0.0120 0.0519 0.0858 0.0823 0.2309 0.1111 0.1500 0.2228 0.0620 0.1437 1.1645 0.4717 0.2147 0.4063 1.0422 0.8226 0.9157 1.5307 1.4722 1.6794 1.3693 1.5812 1.3311 3.3276 3.7856 1.3116 0.7650 0.6355 2.0062 2.0268 0.7086 1.6713 1.1713 2.5133 2.9229 1.2760 1.3959 2.7027 3.3382 1.2583 1.1056 2.0985 1.3412 1.2836 1.2317 1.4412 1.1799 3.4176 1.3636 4.3300 4.1116 1.3236 1.3518 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