Gaussian 09 GINC-KIMIK2063 CBGUSER 000070659 EM64L-G09RevD.01 9-Jun-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 224.1948999999999 0 1 AuxInfo=1/0/N:16,13,11,9,15,10,12,8,14,6,7,5,4,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s7;s6;s8;s8;s9s11;s5s12;s10s14;s4;s9;s10;s11;s12;s13;s15;s4;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15204.inp" -scrdir="/scratch/" chk=000070659.chk nprocshared=4 mem=3GB #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 000070659 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 2 3 4 7 16 23 14 27 28 7 8 10 9 11 12 13 17 15 18 13 19 14 20 21 15 22 24 25 26 1.4537 1.4534 1.7067 1.7574 1.4699 1.0272 1.4105 1.0114 1.0112 1.4045 1.4152 1.4044 1.3952 1.4044 1.4043 1.3916 1.0857 1.3951 1.0822 1.3952 1.088 1.3951 1.089 1.0862 1.3917 1.0873 1.0928 1.0929 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 16 14 14 27 7 7 8 1 1 6 6 6 11 7 7 13 6 6 15 8 8 13 8 8 14 9 9 11 5 5 12 10 10 14 4 4 4 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 7 4 7 7 16 23 23 27 28 28 8 10 10 6 9 9 11 12 12 13 17 17 15 18 18 13 19 19 14 20 20 11 21 21 12 15 15 14 22 22 24 25 26 25 26 26 119.7837 108.9374 108.345 108.9112 107.341 102.0697 120.0617 119.0557 116.1107 120.0306 120.0495 119.9199 119.2793 121.4437 119.277 122.8194 116.5063 120.6743 119.2731 119.2765 121.4503 120.0445 122.2712 117.6839 120.6745 124.0684 115.216 120.6774 120.547 118.7757 120.678 119.8225 119.4995 120.0516 120.0355 119.9129 119.9648 119.9887 120.0465 120.0475 119.3038 120.6468 111.5491 109.909 108.8644 109.8008 108.0926 108.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 23 23 23 27 27 28 28 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 12 12 6 6 11 11 7 7 17 17 6 6 18 18 8 8 19 19 8 8 20 20 5 5 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 7 7 7 7 7 7 16 16 16 16 16 16 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 16 23 16 23 16 23 6 9 6 9 6 9 24 25 26 24 25 26 12 15 12 15 1 9 1 9 11 12 11 12 15 18 15 18 13 17 13 17 13 19 13 19 14 20 14 20 11 21 11 21 14 22 14 22 9 21 9 21 5 15 5 15 10 22 10 22 -54.4366 150.9706 173.2905 18.6977 59.9969 -94.5959 -175.1216 4.8711 -44.4456 135.5471 70.0094 -109.9979 31.9055 -90.1257 151.1 -172.7826 65.1861 -53.5881 179.9657 -0.0315 0.0332 -179.964 179.9837 -0.0087 -0.0092 179.9984 0.0075 -179.9964 -179.9995 -0.0034 179.9933 -2.4496 0.0005 177.5575 -179.9901 0.2696 0.0028 -179.7376 -0.0004 179.9767 -179.9965 -0.0193 0.0055 -179.9999 -179.9984 -0.0038 0.0044 -179.9293 179.7565 -0.1772 0.0004 179.5018 -177.7629 1.7385 -0.0055 179.9282 -179.9831 -0.0494 179.9981 -0.0047 0.0034 -179.9994 179.9989 0.5043 0.0017 -179.4929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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= 7750 NPrTT= 39152 LenC2= 7128 LenP2D= 23671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.15D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00476 0.00814 0.00946 0.01553 0.01553 0.01667 0.01957 0.01989 0.02000 0.02010 0.02077 0.02091 0.02096 0.02104 0.02149 0.02159 0.02165 0.02177 0.02182 0.02216 0.06885 0.07701 0.08968 0.09986 0.10675 0.13573 0.14979 0.15560 0.15889 0.15976 0.15998 0.16000 0.16001 0.16004 0.16011 0.16143 0.16273 0.17217 0.19122 0.21599 0.22136 0.22557 0.23115 0.23405 0.24105 0.24492 0.24979 0.26336 0.27137 0.27631 0.34390 0.34561 0.34652 0.34926 0.35053 0.35132 0.35279 0.35354 0.35766 0.38192 0.39375 0.41809 0.41968 0.42493 0.43806 0.44176 0.44940 0.45438 0.45681 0.45742 0.45775 0.45988 0.46154 0.46612 0.48180 0.54149 0.94086 RFO step: Lambda=-6.24422904D-08. 1 2 3 0.00162557 0.00000288 0.00000000 0.00002245 0.00002231 0.00002231 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 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 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 3.06939 3.07128 3.49611 3.62339 2.79291 1.95387 2.63030 1.91959 1.91982 2.70211 2.75338 2.71474 2.62776 2.71646 2.69574 2.70239 2.06879 2.62741 2.06986 2.63635 2.07175 2.66088 2.07315 2.06874 2.72389 2.07294 2.08372 2.09914 2.08713 2.13398 1.83048 1.86021 1.82599 1.93357 1.86026 1.99970 1.87596 2.02667 2.10892 2.11206 2.06164 2.03163 2.18864 2.06292 2.11338 1.99684 2.17222 2.07810 2.08795 2.11711 2.06246 2.09563 2.12507 2.10943 2.08285 2.08918 2.12094 2.06845 2.09378 2.11617 2.07162 2.09538 2.10051 2.08047 2.10219 2.12897 2.08317 2.07101 2.11860 2.08791 2.07650 1.88685 2.00814 1.87304 1.90737 1.88051 1.90387 -0.84354 -3.12402 -3.10910 0.89360 1.12489 -1.15560 -3.04964 0.13163 -0.69097 2.49029 1.28564 -1.81628 0.88208 -1.25496 2.90609 3.08663 0.94959 -1.17254 -3.11583 0.01603 -0.01106 3.12080 -3.06394 0.03384 0.07952 -3.10588 -0.02621 3.12251 3.11366 -0.02081 -3.12092 0.08414 0.02257 -3.05555 3.08468 -0.06377 -0.01571 3.11902 0.00235 -3.13324 3.13670 0.00110 0.00268 3.13841 -3.13162 0.00411 -0.01065 3.13576 3.13792 0.00115 -0.00615 -3.12767 3.07175 -0.04977 0.01688 -3.12959 -3.13079 0.00592 -3.13731 0.01395 0.01023 -3.12170 3.13856 -0.02298 -0.01244 3.10920 -0.00005 0.00005 0.00004 0.00004 0.00007 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00009 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00043 0.00017 0.00009 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00006 -0.00006 -0.00002 0.00016 0.00003 -0.00018 -0.00033 0.00006 0.00030 0.00051 0.00039 0.00038 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00011 0.00006 0.00005 -0.00015 0.00009 -0.00173 -0.00350 -0.00175 -0.00352 -0.00179 -0.00356 0.00006 -0.00005 0.00017 0.00006 -0.00003 -0.00014 -0.00111 -0.00114 -0.00123 0.00084 0.00081 0.00072 0.00013 -0.00004 0.00004 -0.00012 -0.00019 -0.00006 -0.00021 -0.00008 0.00002 0.00001 0.00004 0.00002 -0.00007 0.00003 -0.00009 0.00001 0.00015 0.00007 0.00004 -0.00004 0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00004 0.00000 -0.00006 0.00003 0.00008 0.00011 0.00016 0.00011 0.00005 0.00001 -0.00005 -0.00007 -0.00012 -0.00002 -0.00007 -0.00016 0.00000 -0.00010 0.00006 0.00009 0.00015 -0.00006 -0.00001 -0.00002 0.00011 -0.00035 0.00010 -0.00003 -0.00007 0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00001 0.00000 0.00014 -0.00012 -0.00011 -0.00003 -0.00014 0.00032 0.00009 0.00019 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00010 -0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00011 -0.00003 -0.00008 0.00004 0.00013 0.00005 -0.00073 -0.00099 -0.00081 -0.00106 -0.00078 -0.00104 -0.00015 -0.00029 -0.00017 -0.00031 -0.00010 -0.00024 0.00074 0.00079 0.00080 0.00111 0.00116 0.00117 -0.00021 0.00013 -0.00018 0.00017 -0.00018 -0.00003 -0.00015 0.00001 0.00004 0.00006 0.00001 0.00003 0.00008 -0.00006 0.00012 -0.00002 0.00021 0.00014 0.00006 -0.00001 -0.00009 0.00005 -0.00012 0.00003 -0.00006 0.00006 -0.00004 0.00008 -0.00011 -0.00014 -0.00004 -0.00007 -0.00024 -0.00017 -0.00009 -0.00003 0.00013 0.00016 -0.00002 0.00002 0.00030 -0.00005 0.00017 -0.00017 -0.00014 -0.00020 0.00020 0.00013 -0.00006 0.00017 -0.00078 0.00027 0.00006 -0.00008 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00030 -0.00009 -0.00029 -0.00037 -0.00008 0.00062 0.00072 0.00074 0.00055 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00011 -0.00009 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00014 -0.00002 0.00010 -0.00002 0.00014 -0.00248 -0.00447 -0.00257 -0.00456 -0.00259 -0.00458 -0.00009 -0.00034 0.00000 -0.00025 -0.00013 -0.00039 -0.00035 -0.00033 -0.00041 0.00192 0.00194 0.00186 -0.00009 0.00010 -0.00014 0.00005 -0.00037 -0.00009 -0.00035 -0.00007 0.00006 0.00007 0.00005 0.00005 0.00002 -0.00003 0.00003 -0.00001 0.00036 0.00021 0.00009 -0.00005 -0.00005 0.00004 -0.00006 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00007 -0.00006 0.00008 0.00009 -0.00013 -0.00012 -0.00009 -0.00008 0.00006 0.00005 -0.00004 -0.00005 0.00013 -0.00005 0.00007 -0.00011 -0.00004 -0.00005 0.00014 0.00013 3.06933 3.07146 3.49533 3.62366 2.79297 1.95379 2.63031 1.91959 1.91982 2.70213 2.75341 2.71475 2.62776 2.71646 2.69575 2.70237 2.06879 2.62740 2.06984 2.63635 2.07175 2.66087 2.07315 2.06874 2.72391 2.07295 2.08373 2.09910 2.08712 2.13428 1.83039 1.85992 1.82562 1.93349 1.86088 2.00042 1.87670 2.02722 2.10893 2.11205 2.06163 2.03162 2.18868 2.06288 2.11349 1.99675 2.17221 2.07810 2.08797 2.11710 2.06247 2.09561 2.12508 2.10945 2.08280 2.08920 2.12094 2.06844 2.09379 2.11618 2.07161 2.09538 2.10052 2.08047 2.10219 2.12898 2.08317 2.07099 2.11861 2.08793 2.07648 1.88680 2.00800 1.87302 1.90747 1.88049 1.90401 -0.84602 -3.12849 -3.11167 0.88904 1.12230 -1.16017 -3.04973 0.13128 -0.69097 2.49004 1.28551 -1.81667 0.88173 -1.25529 2.90568 3.08855 0.95153 -1.17068 -3.11591 0.01613 -0.01119 3.12085 -3.06431 0.03375 0.07917 -3.10596 -0.02614 3.12258 3.11371 -0.02075 -3.12090 0.08412 0.02260 -3.05556 3.08504 -0.06356 -0.01561 3.11897 0.00230 -3.13320 3.13664 0.00114 0.00264 3.13843 -3.13166 0.00413 -0.01073 3.13570 3.13800 0.00124 -0.00628 -3.12778 3.07166 -0.04985 0.01694 -3.12955 -3.13083 0.00587 -3.13717 0.01391 0.01030 -3.12181 3.13852 -0.02304 -0.01231 3.10933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.007814 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.126907e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 2 3 4 7 16 23 14 27 28 7 8 10 9 11 12 13 17 15 18 13 19 14 20 21 15 22 24 25 26 1.6243 1.6253 1.8501 1.9174 1.4779 1.0339 1.3919 1.0158 1.0159 1.4299 1.457 1.4366 1.3906 1.4375 1.4265 1.43 1.0948 1.3904 1.0953 1.3951 1.0963 1.4081 1.0971 1.0947 1.4414 1.097 1.1027 1.1108 1.1045 -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 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 2 2 2 3 3 4 1 1 16 14 14 27 7 7 8 1 1 6 6 6 11 7 7 13 6 6 15 8 8 13 8 8 14 9 9 11 5 5 12 10 10 14 4 4 4 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 7 4 7 7 16 23 23 27 28 28 8 10 10 6 9 9 11 12 12 13 17 17 15 18 18 13 19 19 14 20 20 11 21 21 12 15 15 14 22 22 24 25 26 25 26 26 122.2682 104.8789 106.5819 104.6213 110.7854 106.5851 114.5746 107.4846 116.1198 120.8324 121.0122 118.123 116.4037 125.3997 118.1965 121.0877 114.4105 124.4592 119.0662 119.6309 121.3016 118.1703 120.0709 121.7576 120.8613 119.3383 119.7009 121.5211 118.5135 119.9645 121.2476 118.6953 120.0562 120.3505 119.2024 120.4465 121.981 119.3566 118.6601 121.3871 119.6286 118.9745 108.1087 115.0581 107.3172 109.2843 107.7454 109.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 23 23 23 27 27 28 28 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 12 12 6 6 11 11 7 7 17 17 6 6 18 18 8 8 19 19 8 8 20 20 5 5 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 7 7 7 7 7 7 16 16 16 16 16 16 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 16 23 16 23 16 23 6 9 6 9 6 9 24 25 26 24 25 26 12 15 12 15 1 9 1 9 11 12 11 12 15 18 15 18 13 17 13 17 13 19 13 19 14 20 14 20 11 21 11 21 14 22 14 22 9 21 9 21 5 15 5 15 10 22 10 -48.331 -178.9933 -178.1381 51.1997 64.4514 -66.2108 -174.7313 7.5416 -39.5897 142.6832 73.662 -104.0651 50.5393 -71.9039 166.5067 176.8509 54.4077 -67.1818 -178.5236 0.9186 -0.6335 178.8088 -175.5508 1.9389 4.5563 -177.954 -1.5015 178.9068 178.3995 -1.1922 -178.8154 4.8211 1.2934 -175.0701 176.7394 -3.6539 -0.9 178.7068 0.1349 -179.5216 179.7195 0.0629 0.1535 179.8177 -179.4288 0.2354 -0.6104 179.6658 179.7898 0.066 -0.3524 -179.202 175.998 -2.8516 0.9672 -179.3125 -179.3812 0.3391 -179.7544 0.7996 0.5859 -178.8601 179.8261 -1.3169 -0.713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:16,13,11,9,15,10,12,8,14,6,7,5,4,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s7;s6;s8;s8;s9s11;s5s12;s10s14;s4;s9;s10;s11;s12;s13;s15;s4;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453716 0.000000 1.453359 2.514853 0.000000 1.706699 2.576139 2.575444 0.000000 6.750965 8.064862 6.525567 6.825690 0.000000 2.781465 3.924287 3.113338 3.331690 4.218920 0.000000 1.757399 2.609579 2.592924 2.693625 5.623322 1.404481 0.000000 4.080249 5.036281 4.472243 4.595766 3.719437 1.415237 2.433038 0.000000 2.687712 2.842855 3.724381 3.641524 6.438072 2.432833 1.395245 2.808631 0.000000 3.102151 4.495263 2.923312 3.332782 3.703348 1.404411 2.450073 2.432950 3.723924 0.000000 4.544195 5.142429 5.199637 5.196329 4.879356 2.432924 2.788855 1.404437 2.414070 3.712180 0.000000 5.213804 6.311967 5.371941 5.554556 2.429358 2.432833 3.712147 1.404282 4.212843 2.788770 2.450002 0.000000 3.998318 4.228403 4.899674 4.807651 6.127725 2.808493 2.414031 2.432785 1.391613 4.212834 1.395190 3.723792 0.000000 5.381739 6.669600 5.255939 5.546429 1.410517 2.808404 4.212815 2.432621 5.060530 2.413985 3.723786 1.395148 4.865348 0.000000 4.494426 5.889456 4.181941 4.572649 2.426644 2.432644 3.723796 2.808443 4.865421 1.395094 4.212809 2.414019 5.060464 1.391669 0.000000 2.754426 3.157610 3.933824 1.469918 7.328870 3.895089 3.206912 4.872472 3.721505 4.198955 5.212435 5.875036 4.719616 6.071693 5.332845 0.000000 2.835867 2.415198 4.006128 3.837144 7.513152 3.429820 2.177876 3.893719 1.085724 4.623347 3.381925 5.298000 2.125864 6.127585 5.848660 3.801130 0.000000 2.734640 4.186205 2.288458 2.810440 4.524368 2.201448 2.760214 3.441469 4.148330 1.082214 4.626815 3.867748 4.908007 3.359258 2.098550 3.945542 4.878880 0.000000 5.631307 6.184462 6.262471 6.240308 5.021340 3.425663 3.876706 2.170155 3.391254 4.598888 1.088045 2.702754 2.142872 4.092319 4.863733 6.161000 4.261583 5.579060 0.000000 6.190055 7.198101 6.406648 6.544318 2.650118 3.421683 4.592458 2.163098 4.854096 3.877738 2.690590 1.089003 4.080445 2.151428 3.397149 6.737127 5.916204 4.956246 2.484567 0.000000 4.838806 4.803916 5.812208 5.656232 7.029204 3.894707 3.398778 3.414755 2.151666 5.299037 2.153578 4.600610 1.086215 5.831076 6.119767 5.408523 2.439816 5.980216 2.460661 4.773295 0.000000 5.070430 6.511912 4.546205 4.993408 2.666361 3.411445 4.595360 3.895676 5.827251 2.147880 5.299986 3.403828 6.118439 2.159084 1.087308 5.860706 6.762462 2.388704 5.937086 4.299632 7.186127 0.000000 2.381336 3.467600 2.742631 1.027189 6.451471 3.517229 3.259982 4.802147 4.399334 3.102899 5.629536 5.540012 5.464839 5.280164 4.167572 2.131853 4.741450 2.391542 6.647792 6.569688 6.392375 4.390590 0.000000 2.845750 2.741949 4.215924 2.129521 7.995537 4.244596 3.263995 5.126764 3.388920 4.821280 5.190705 6.287604 4.428657 6.679626 6.040558 1.092796 3.183579 4.649736 6.119477 7.084950 4.945912 6.672379 3.023582 0.000000 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|28 H 1S|2S 0.74089 1.22759 0.97499 1.00627 1.14534 0.41897 1.80062 1.80012 1.79819 0.20759 0.20772 0.20881 0.76019 0.75436 0.72367 0.33885 0.34135 0.40830 1.13254 0.85903 0.95895 1.01587 1.03507 1.16254 1.20966 0.32146 0.40396 0.44863 1.13254 0.85906 0.95613 1.02720 1.22074 1.12333 1.06582 0.45144 0.37681 0.34767 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2.845761 0.000000 1.850064 2.757562 2.753581 0.000000 6.950514 8.387786 6.777662 7.216355 0.000000 2.924455 4.177208 3.374841 3.682191 4.269325 0.000000 1.917414 2.844690 2.920559 3.020648 5.696671 1.429896 0.000000 4.252549 5.290587 4.802336 4.938884 3.753109 1.457026 2.453665 0.000000 2.795335 2.975601 4.048497 3.867810 6.533719 2.495662 1.390553 2.869305 0.000000 3.287913 4.819758 3.119194 3.770793 3.724367 1.436577 2.547197 2.482877 3.829486 0.000000 4.704144 5.342772 5.564987 5.492495 4.945074 2.494867 2.791555 1.437489 2.451012 3.794011 0.000000 5.415159 6.605904 5.703000 5.933137 2.448699 2.492618 3.766060 1.426524 4.295825 2.841333 2.496419 0.000000 4.147469 4.393206 5.270917 5.068293 6.197697 2.875951 2.419962 2.471762 1.430041 4.311320 1.395098 3.775653 0.000000 5.607588 7.012225 5.553425 5.972421 1.391897 2.878000 4.304867 2.470138 5.168988 2.469481 3.787712 1.408077 4.941755 0.000000 4.674717 6.207903 4.372521 4.987249 2.445859 2.458863 3.799151 2.839805 4.953911 1.390363 4.277055 2.450968 5.134605 1.441419 0.000000 2.807370 3.125697 4.095160 1.477946 7.839523 4.281156 3.482134 5.255734 3.874202 4.703521 5.507435 6.324745 4.931387 6.595274 5.851877 0.000000 2.847047 2.405316 4.241566 3.944208 7.608012 3.474684 2.158173 3.963873 1.094757 4.704140 3.450736 5.390381 2.211670 6.234176 5.920255 3.800591 0.000000 2.843859 4.449244 2.281120 3.284686 4.598586 2.192126 2.810867 3.476845 4.195888 1.095320 4.679397 3.934878 4.964413 3.457994 2.154516 4.478365 4.887278 0.000000 5.799762 6.390953 6.637005 6.532558 5.056027 3.482154 3.887868 2.184699 3.445661 4.664384 1.096322 2.714035 2.162419 4.117873 4.905414 6.458816 4.361450 5.625932 0.000000 6.383882 7.467964 6.752873 6.902069 2.704653 3.480805 4.629830 2.177470 4.917169 3.938316 2.713186 1.097061 4.104181 2.175682 3.452447 7.159087 5.998109 5.031534 2.467919 0.000000 4.977561 4.925297 6.187138 5.884413 7.108184 3.970586 3.409734 3.464458 2.184276 5.405881 2.166231 4.660542 1.094730 5.913369 6.202637 5.562897 2.540475 6.043182 2.497420 4.803086 0.000000 5.266016 6.859420 4.687958 5.437807 2.667364 3.450809 4.696600 3.936520 5.934117 2.155093 5.373676 3.439528 6.207260 2.193832 1.096954 6.431366 6.849345 2.475826 5.983847 4.354099 7.282684 0.000000 2.375124 3.630076 2.848156 1.033944 6.481115 3.437865 3.197002 4.691087 4.264983 3.202576 5.475988 5.479329 5.314378 5.323139 4.267010 2.144497 4.573427 2.700218 6.479795 6.481461 6.231819 4.609030 0.000000 2.897636 2.602330 4.321242 2.100773 8.652262 4.799235 3.726010 5.752659 3.823736 5.389946 5.795348 6.956117 4.971485 7.351484 6.633009 1.102658 3.439740 5.138487 6.750090 7.757303 5.447808 7.264319 3.013763 0.000000 3.190317 3.615485 4.565721 2.192922 7.272398 3.863676 3.204562 4.585787 3.439088 4.479060 4.729419 5.631105 4.243659 6.046029 5.519808 1.110817 3.550843 4.518104 5.599190 6.368590 4.853386 6.217678 2.562100 1.805214 0.000000 3.745518 4.061816 4.834198 2.091872 8.405511 5.180175 4.523373 6.137013 4.960306 5.424465 6.454434 7.089212 5.954319 7.246557 6.464246 1.104462 4.883735 5.133676 7.362684 7.916790 6.564873 6.927784 2.516058 1.782711 1.804435 0.000000 7.317078 8.831525 6.955493 7.495666 1.015803 4.850813 6.273142 4.569469 7.239643 4.032062 5.845202 3.367001 7.039510 2.102036 2.647236 8.233870 8.287359 4.730100 6.031484 3.716107 7.993230 2.431494 6.677872 9.094808 7.761894 8.725008 0.000000 7.697697 9.062057 7.634274 7.994246 1.015925 4.888848 6.285946 4.098914 6.961900 4.563733 5.083825 2.680726 6.425359 2.103946 3.376164 8.502623 8.054172 5.506249 4.972747 2.505875 7.235677 3.681422 7.301533 9.290141 7.841935 9.085629 1.742653 0.000000 0.8055478 0.3215542 0.2681129 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= 188 188 188 188 188 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 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= 7750 NPrTT= 39152 LenC2= 7060 LenP2D= 23172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1082.63794414741 -1082.82066731349 -0.182723166080 -1082.97003347991 -0.149366166423 -1082.15457745265 0.815456027265 -1083.11652871274 -0.961951260097 -1083.17756670666 -0.061037993913 -1083.18945312764 -0.011886420988 -1083.19088035872 -0.001427231073 -1083.19103472688 -0.000154368160 -1083.19104358897 -0.000008862095 -1083.19097614795 0.000067441026 -1083.19097606073 0.000000087219 -1083.19097638040 -0.000000319670 -1083.19097660078 -0.000000220381 -1083.19097663050 -0.000000029720 -1083.19097663219 -0.000000001693 -1083.19097663229 -0.000000000099 -1083.19097663233 -0.000000000040 -1083.19097663231 0.000000000021 -1083.19097663 19 1.080772348984e+03 -5.043663913906e+03 1.629570061925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62915652e+00 -1.39380473e-01 1.86132075e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.066528540 -0.014295024 0.093834032 0.145204960 -0.087622063 -0.016376050 -0.043841174 0.122671042 -0.119197665 0.008079342 0.025072199 0.036314911 0.015544287 -0.002119421 -0.001118492 0.015643242 0.015241891 -0.004525671 -0.012879856 -0.053497974 0.007313913 -0.013355061 -0.004388787 0.001280557 0.016866450 0.010136344 -0.001849772 -0.024394238 0.026445956 0.006054519 0.010593686 -0.022187653 0.000865736 -0.010082843 -0.001265503 0.001446654 -0.022734957 -0.012838152 0.004036928 -0.046548151 -0.011799186 0.004808446 0.028437205 0.015210059 -0.003454598 -0.004081889 0.007329672 -0.003687668 0.007679597 0.004386797 -0.002251314 0.008088104 -0.000214903 -0.005507710 -0.005693291 -0.002013049 0.000638225 -0.002723641 -0.004294593 0.000686395 0.001675367 -0.005490202 0.000157286 -0.002407177 0.005552356 -0.000362431 0.002519618 -0.003718955 -0.007283649 0.004031325 -0.003800189 -0.003254243 -0.006600526 -0.007563179 0.007314544 0.004722945 0.003110747 0.003866989 -0.003174874 0.002712282 -0.000141111 -0.004039911 -0.000760511 0.000391240 0.145204960 0.032171358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.26452238605 -1083.26454675196 -0.000024365910 -1083.26453738472 0.000009367241 -1083.26454879242 -0.000011407704 -1083.26455956818 -0.000010775761 -1083.26455874576 0.000000822422 -1083.26455982590 -0.000001080137 -1083.26455983429 -0.000000008395 -1083.26455992110 -0.000000086808 -1083.26455992218 -0.000000001082 -1083.26455992223 -0.000000000049 -1083.26455992227 -0.000000000040 -1083.26455992225 0.000000000025 -1083.26455992 13 1.078883596569e+03 -4.940787680866e+03 1.579557396616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.297270 -18.759359 -18.758516 -14.028865 -14.027717 -9.971267 -9.956142 -9.939602 -9.937465 -9.931466 -9.926002 -9.924830 -9.923634 -9.922963 -9.920865 -9.913546 -7.888003 -5.907851 -5.906126 -5.905296 -0.971954 -0.877015 -0.861190 -0.829222 -0.810557 -0.757022 -0.724933 -0.687086 -0.674545 -0.645303 -0.603988 -0.585326 -0.576820 -0.546125 -0.503574 -0.494956 -0.484688 -0.468938 -0.450786 -0.436424 -0.430345 -0.418137 -0.396926 -0.395671 -0.388274 -0.383741 -0.378485 -0.372608 -0.356593 -0.351053 -0.334799 -0.331364 -0.319431 -0.281758 -0.270287 -0.251624 -0.238382 -0.234819 -0.231901 -0.225354 -0.214893 -0.188620 -0.092077 -0.076916 -0.051999 -0.042120 -0.007945 0.003859 0.018489 0.040228 0.041474 0.061081 0.088033 0.092606 0.103684 0.107967 0.119168 0.121071 0.129797 0.145155 0.151625 0.157980 0.167656 0.175099 0.187714 0.204804 0.209284 0.211473 0.224071 0.234389 0.243259 0.253394 0.261580 0.263449 0.271533 0.290372 0.307345 0.312115 0.323853 0.330793 0.334698 0.339010 0.351515 0.362688 0.366491 0.367587 0.375832 0.381687 0.393208 0.400700 0.405252 0.410699 0.415083 0.418814 0.424254 0.442629 0.469154 0.476969 0.484943 0.490921 0.502871 0.522912 0.543435 0.545312 0.549844 0.562054 0.583796 0.593034 0.597541 0.617248 0.630578 0.653180 0.670319 0.683061 0.697688 0.738165 0.750573 0.769332 0.773015 0.787232 0.810427 0.818193 0.830614 0.844084 0.879250 0.891311 0.895769 0.920665 0.942982 0.954905 0.968368 0.973177 1.000504 1.010549 1.022231 1.032350 1.051669 1.083079 1.107230 1.118567 1.155614 1.186421 1.197966 1.230029 1.259702 1.298915 1.326009 1.370624 1.432800 1.454227 1.478363 1.568536 5.075230 5.095068 5.155368 7.392224 22.243941 22.459338 22.520769 22.551960 22.564720 22.602403 22.658183 22.697565 22.716214 22.754171 22.780777 31.425135 31.474164 41.440240 41.458631 191.636161 121.098324 29.118611 29.118831 22.047952 22.046939 15.957370 15.952642 15.953446 15.953948 15.958281 15.954276 15.955430 15.954495 15.954435 15.953921 15.953534 18.407814 17.469431 17.476271 17.477709 2.560347 2.841946 1.844486 1.993038 1.537671 1.582778 1.685235 1.689135 1.828252 2.005833 1.789887 1.569230 1.570688 1.657239 1.394330 1.554359 1.313751 1.564373 1.481279 1.583042 1.800602 1.438452 1.356468 1.403317 1.861253 1.427052 1.693661 1.034510 1.266777 1.423100 1.140584 1.540776 1.467446 1.128646 1.278254 2.128500 2.207156 2.286702 2.131615 1.484624 1.668983 1.462760 1.553459 3.274763 1.566251 2.039054 2.335600 2.763665 2.708171 1.723536 1.327194 1.399666 1.185202 1.239177 1.232841 1.339037 1.740207 1.301189 1.231256 1.267116 1.510295 0.995951 1.475095 1.277614 1.529445 1.572464 1.135579 1.058886 1.275835 1.222538 1.262816 1.490606 1.640173 1.361140 1.122047 1.340031 1.510646 1.808944 2.141952 2.063047 1.899400 1.587069 2.165627 1.869562 1.811639 1.534454 2.083165 1.620754 1.949950 1.779992 2.067480 2.092157 1.975068 1.688678 2.174873 2.324877 2.620754 2.062953 1.898597 1.747265 2.215747 1.901645 2.146676 2.249788 1.995499 2.414021 2.410822 2.497666 2.344191 2.605042 2.833634 3.049689 2.682929 2.575195 2.564825 2.238291 2.387886 2.206599 2.647121 2.386899 2.672060 2.619713 2.602833 2.598038 2.922096 2.720775 3.130943 2.864749 2.906042 3.089203 2.879724 2.911997 2.932640 2.909884 2.901190 3.024145 2.962341 2.709807 2.619029 2.554466 2.845117 3.050150 2.815698 3.109991 2.915368 3.383138 2.974857 3.647736 3.253258 3.457313 3.889213 4.631951 13.853754 13.824838 13.878723 29.759547 57.411315 57.407411 57.392851 57.405258 57.400347 57.408005 57.405948 57.404306 57.399070 57.391434 57.377802 80.074840 80.071122 105.855359 105.852422 495.403436 1.078883596569D+03 PT3478.100S Fri Jun 9 02:44:26 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 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 1.136173 -0.547715 -0.560733 -0.577189 -0.709352 0.430829 -0.319602 0.491237 -0.290825 -0.373590 -0.468784 -0.655083 -0.236853 0.579532 -0.515997 -0.591122 0.293229 0.261313 0.246213 0.235164 0.241625 0.235095 0.337435 0.266149 0.232958 0.244776 0.308076 0.307039 0.00000 -9.97127 -9.95614 -9.93960 -9.93747 -9.93147 -9.92600 -9.92483 -9.92363 -9.92296 -9.92086 -9.91355 -7.88800 -5.90785 -5.90613 -5.90530 -0.97195 -0.87701 -0.86119 -0.82922 -0.81056 -0.75702 -0.72493 -0.68709 -0.67455 -0.64530 -0.60399 -0.58533 -0.57682 -0.54613 -0.50357 -0.49496 -0.48469 -0.46894 -0.45079 -0.43642 -0.43034 -0.41814 -0.39693 -0.39567 -0.38827 -0.38374 -0.37848 -0.37261 -0.35659 -0.35105 -0.33480 -0.33136 -0.31943 -0.28176 -0.27029 -0.25162 -0.23838 -0.23482 -0.23190 -0.22535 -0.21489 -0.18862 -0.09208 -0.07692 -0.05200 -0.04212 -0.00795 0.00386 0.01849 0.04023 0.04147 0.06108 0.08803 0.09261 0.10368 0.10797 0.11917 0.12107 0.12980 0.14516 0.15163 0.15798 0.16766 0.17510 0.18771 0.20480 0.20928 0.21147 0.22407 0.23439 0.24326 0.25339 0.26158 0.26345 0.27153 0.29037 0.30735 0.31211 0.32385 0.33079 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|28 H 1S|2S 0.74104 1.22736 0.97804 1.00507 1.13490 0.61487 1.79730 1.79676 1.79642 0.20866 0.20857 0.20982 0.70813 0.70334 0.68537 0.39744 0.36042 0.45557 1.13285 0.85890 0.97932 1.01642 0.94993 1.10483 1.21123 0.35461 0.43024 0.49971 1.13286 0.85890 0.97857 1.02053 1.21097 0.99509 1.05722 0.48910 0.38139 0.40865 1.15967 0.83067 0.85359 0.83555 1.09824 0.99580 0.85556 0.38129 0.29702 0.16484 1.15902 0.83142 0.81097 0.75783 0.95536 0.98602 1.21499 0.19794 0.23180 0.55316 1.17430 0.81380 0.74848 0.47228 0.89063 0.92096 0.80778 -0.28572 -0.12316 0.18721 1.17446 0.81371 0.74096 0.65855 0.84425 0.87396 0.83927 -0.03950 0.08948 0.26484 1.17438 0.81380 0.75724 0.44271 0.91468 0.91337 0.77032 -0.23288 -0.21249 0.18774 1.17437 0.81405 0.75272 0.55975 0.96454 0.89724 0.75786 0.17581 -0.03352 0.22519 1.17436 0.81397 0.75187 0.56431 0.94070 0.91887 0.75898 0.14209 0.10118 0.23016 1.17438 0.81401 0.75400 0.55664 0.93622 0.91507 0.76051 0.18493 0.11157 0.24641 1.17425 0.81406 0.73736 0.58063 0.91164 0.90631 0.83373 0.21417 0.20088 0.27543 1.17440 0.81413 0.75394 0.53476 0.91293 0.93406 0.76048 -0.03176 0.14783 0.24059 1.17443 0.81408 0.76863 0.30820 0.83566 0.94524 0.77778 -0.07490 -0.26124 0.16790 1.17434 0.81408 0.74730 0.56301 0.91634 0.91693 0.79089 0.14029 0.13893 0.25341 1.17426 0.81449 0.73402 0.69413 0.94543 0.89821 0.84164 0.20086 0.17070 0.13328 0.50487 0.19431 0.50719 0.20482 0.51549 0.24175 0.51435 0.25182 0.51455 0.24583 0.51426 0.25879 0.49336 0.19756 0.50558 0.21719 0.51030 0.26853 0.50658 0.24580 0.49439 0.19144 0.49451 0.19382 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 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.970927 -0.538035 -0.533297 -0.472230 -0.698510 0.393449 -0.259968 0.471125 -0.288000 -0.396486 -0.453741 -0.648459 -0.241364 0.544210 -0.455512 -0.607006 0.300812 0.287981 0.242752 0.233824 0.239623 0.226947 0.309084 0.277231 0.221165 0.247628 0.314172 0.311676 0.00000 -3.19800708e+00 -5.47681190e-01 1.79767920e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1285 -1.3921 4.5692 9.4281 -94.2391 -93.3768 -106.3387 -11.2610 10.4670 4.1821 3.7458 4.6081 -8.3538 -11.2610 10.4670 4.1821 -271.7288 -49.7062 13.1489 -58.8825 -6.2105 39.5577 -3.5514 -8.7485 10.1858 15.6034 -3203.5844 -1234.0975 -513.9078 -241.8724 15.1100 -169.7742 22.8022 1.4775 49.8915 -766.5900 -722.9172 -343.0756 6.2636 3.2414 -12.5435 0 -1083.2645599 6.952E-9 2.196E-5 2.784895,3.425975,-6.21087,-8.3722869,7.7819776,3.1092959 C01 [X(C11H12N2O2S1)] -3.1980071 -0.5476812 1.7976792 @ 0.000069087 -0.000060823 -0.000010057 -0.000040340 0.000025180 0.000029774 -0.000032917 0.000044121 -0.000010838 0.000029430 0.000052059 -0.000062718 0.000000437 -0.000001144 0.000002981 0.000003331 0.000002147 0.000002794 0.000002012 -0.000029599 -0.000019156 -0.000007419 -0.000003567 -0.000005032 -0.000005710 0.000002263 -0.000006440 -0.000010220 0.000003846 0.000007550 0.000004172 -0.000003625 -0.000000792 -0.000001110 0.000002667 -0.000003496 0.000003432 0.000002975 -0.000011979 -0.000013656 -0.000007692 -0.000009330 0.000004709 0.000007453 0.000005829 0.000008108 -0.000069434 0.000091400 0.000005670 0.000005100 -0.000000945 -0.000000007 0.000001074 0.000001055 0.000000511 -0.000002758 -0.000009977 0.000000054 -0.000004667 -0.000004813 0.000003045 -0.000001510 -0.000010337 -0.000001251 0.000001814 0.000006729 -0.000001989 0.000025716 0.000032364 -0.000004378 0.000009242 -0.000000763 -0.000000792 -0.000002879 -0.000010655 -0.000012160 0.000009734 -0.000002179 -0.000001697 -0.000002419 0.000001725 -0.000000352 -0.000005275 -0.000002695 224.1948999999999 AuxInfo=1/0/N:16,13,11,9,15,10,12,8,14,6,7,5,4,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s7;s6;s8;s8;s9s11;s5s12;s10s14;s4;s9;s10;s11;s12;s13;s15;s4;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000070659 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:16,13,11,9,15,10,12,8,14,6,7,5,4,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s7;s6;s8;s8;s9s11;s5s12;s10s14;s4;s9;s10;s11;s12;s13;s15;s4;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16029.inp" -scrdir="/scratch/" chk=000070659-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070659 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000044 0.057607 0.013019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.757398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.0821539744 192 444 192 62 62 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 0 224.1948999999999 AuxInfo=1/0/N:16,13,11,9,15,10,12,8,14,6,7,5,4,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s7;s6;s8;s8;s9s11;s5s12;s10s14;s4;s9;s10;s11;s12;s13;s15;s4;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624252 0.000000 1.625253 2.845761 0.000000 1.850064 2.757561 2.753580 0.000000 6.950514 8.387786 6.777662 7.216355 0.000000 2.924455 4.177208 3.374840 3.682191 4.269326 0.000000 1.917414 2.844690 2.920559 3.020648 5.696671 1.429896 0.000000 4.252549 5.290587 4.802336 4.938884 3.753109 1.457027 2.453665 0.000000 2.795335 2.975601 4.048497 3.867810 6.533719 2.495662 1.390553 2.869305 0.000000 3.287912 4.819757 3.119194 3.770793 3.724367 1.436577 2.547197 2.482877 3.829486 0.000000 4.704144 5.342771 5.564986 5.492494 4.945075 2.494867 2.791555 1.437489 2.451012 3.794011 0.000000 5.415159 6.605903 5.703000 5.933137 2.448699 2.492618 3.766060 1.426524 4.295825 2.841333 2.496420 0.000000 4.147470 4.393206 5.270917 5.068293 6.197698 2.875952 2.419962 2.471762 1.430040 4.311320 1.395098 3.775654 0.000000 5.607588 7.012224 5.553424 5.972420 1.391897 2.878000 4.304867 2.470137 5.168987 2.469480 3.787711 1.408076 4.941755 0.000000 4.674716 6.207902 4.372520 4.987249 2.445859 2.458863 3.799151 2.839805 4.953911 1.390363 4.277055 2.450968 5.134606 1.441420 0.000000 2.807370 3.125697 4.095160 1.477946 7.839524 4.281157 3.482135 5.255734 3.874202 4.703522 5.507435 6.324745 4.931387 6.595274 5.851877 0.000000 2.847048 2.405316 4.241566 3.944208 7.608013 3.474685 2.158174 3.963873 1.094757 4.704140 3.450736 5.390382 2.211670 6.234176 5.920255 3.800591 0.000000 2.843859 4.449244 2.281119 3.284686 4.598587 2.192126 2.810867 3.476846 4.195889 1.095321 4.679398 3.934879 4.964414 3.457995 2.154517 4.478365 4.887279 0.000000 5.799762 6.390953 6.637005 6.532558 5.056028 3.482154 3.887868 2.184699 3.445661 4.664384 1.096322 2.714035 2.162419 4.117873 4.905414 6.458816 4.361450 5.625932 0.000000 6.383883 7.467964 6.752872 6.902069 2.704652 3.480806 4.629830 2.177470 4.917169 3.938316 2.713186 1.097061 4.104182 2.175682 3.452448 7.159088 5.998110 5.031535 2.467920 0.000000 4.977561 4.925297 6.187138 5.884412 7.108185 3.970586 3.409734 3.464458 2.184276 5.405881 2.166231 4.660543 1.094730 5.913368 6.202638 5.562897 2.540475 6.043183 2.497421 4.803087 0.000000 5.266015 6.859419 4.687957 5.437806 2.667364 3.450809 4.696600 3.936519 5.934117 2.155092 5.373676 3.439527 6.207261 2.193832 1.096953 6.431366 6.849345 2.475827 5.983847 4.354099 7.282684 0.000000 2.375125 3.630075 2.848156 1.033945 6.481115 3.437865 3.197002 4.691087 4.264984 3.202576 5.475988 5.479329 5.314378 5.323139 4.267010 2.144497 4.573427 2.700218 6.479795 6.481461 6.231819 4.609030 0.000000 2.897636 2.602330 4.321242 2.100772 8.652262 4.799235 3.726010 5.752659 3.823736 5.389945 5.795347 6.956117 4.971484 7.351483 6.633009 1.102657 3.439739 5.138486 6.750090 7.757303 5.447807 7.264318 3.013763 0.000000 3.190316 3.615485 4.565720 2.192921 7.272398 3.863676 3.204561 4.585787 3.439088 4.479060 4.729418 5.631105 4.243659 6.046029 5.519809 1.110817 3.550842 4.518104 5.599190 6.368591 4.853386 6.217678 2.562100 1.805213 0.000000 3.745518 4.061815 4.834198 2.091872 8.405512 5.180175 4.523373 6.137013 4.960306 5.424465 6.454434 7.089212 5.954319 7.246556 6.464246 1.104462 4.883735 5.133676 7.362684 7.916790 6.564873 6.927784 2.516057 1.782711 1.804435 0.000000 7.317078 8.831524 6.955492 7.495666 1.015804 4.850813 6.273142 4.569469 7.239643 4.032062 5.845202 3.367001 7.039511 2.102036 2.647236 8.233870 8.287360 4.730101 6.031485 3.716107 7.993230 2.431494 6.677871 9.094808 7.761894 8.725008 0.000000 7.697697 9.062056 7.634273 7.994246 1.015924 4.888848 6.285946 4.098915 6.961900 4.563733 5.083826 2.680727 6.425360 2.103946 3.376165 8.502623 8.054173 5.506249 4.972747 2.505875 7.235678 3.681422 7.301533 9.290141 7.841935 9.085629 1.742653 0.000000 C11H12N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:16,13,11,9,15,10,12,8,14,6,7,5,4,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28SO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s7;s6;s8;s8;s9s11;s5s12;s10s14;s4;s9;s10;s11;s12;s13;s15;s4;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8055478 0.3215542 0.2681129 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= 7750 NPrTT= 39152 LenC2= 7060 LenP2D= 23172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1082.67005100798 -1082.79620768360 -0.126156675616 -1082.37199596958 0.424211714023 -1082.66611820856 -0.294122238985 -1083.22028583092 -0.554167622361 -1083.19653437028 0.023751460641 -1083.15532298515 0.041211385138 -1083.26090420386 -0.105581218715 -1083.26417933828 -0.003275134422 -1083.26449319271 -0.000313854429 -1083.26450396662 -0.000010773909 -1083.26450766249 -0.000003695872 -1083.26452728871 -0.000019626216 -1083.26452693266 0.000000356049 -1083.26452738578 -0.000000453118 -1083.26452749559 -0.000000109812 -1083.26452756938 -0.000000073788 -1083.26452757455 -0.000000005178 -1083.26452757467 -0.000000000116 -1083.26452757474 -0.000000000071 -1083.26452757473 0.000000000011 -1083.26452757 21 1.078883732098e+03 -4.940787978554e+03 1.579557564907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255489. 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= 18528 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= 9.26D-15 1.15D-09 XBig12= 6.38D+02 1.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 1.57D+02 2.05D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 7.62D-01 8.50D-02. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 3.55D-04 2.06D-03. 65 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 7.53D-08 2.59D-05. 9 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 8.94D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 1.82D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.178 -23.130 187.619 4.566 0.916 100.162 484.194 -100.540 468.725 25.709 11.990 188.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.300S Fri Jun 9 02:51:02 2017 -88.29727 -18.75936 -18.75851 -14.02887 -14.02771 -9.97126 -9.95614 -9.93960 -9.93746 -9.93147 -9.92600 -9.92482 -9.92363 -9.92296 -9.92086 -9.91354 -7.88801 -5.90785 -5.90613 -5.90530 -0.97195 -0.87701 -0.86119 -0.82923 -0.81055 -0.75702 -0.72493 -0.68709 -0.67454 -0.64530 -0.60399 -0.58532 -0.57682 -0.54612 -0.50357 -0.49495 -0.48469 -0.46894 -0.45078 -0.43642 -0.43034 -0.41814 -0.39693 -0.39567 -0.38827 -0.38374 -0.37848 -0.37260 -0.35659 -0.35105 -0.33480 -0.33136 -0.31943 -0.28176 -0.27028 -0.25162 -0.23838 -0.23482 -0.23190 -0.22535 -0.21490 -0.18862 -0.09208 -0.07692 -0.05200 -0.04212 -0.00794 0.00386 0.01849 0.04023 0.04148 0.06108 0.08804 0.09261 0.10369 0.10797 0.11917 0.12108 0.12980 0.14516 0.15163 0.15798 0.16766 0.17510 0.18771 0.20482 0.20930 0.21148 0.22408 0.23441 0.24326 0.25340 0.26157 0.26347 0.27154 0.29040 0.30737 0.31212 0.32386 0.33080 0.33470 0.33901 0.35152 0.36270 0.36648 0.36759 0.37584 0.38172 0.39320 0.40072 0.40526 0.41069 0.41509 0.41881 0.42427 0.44263 0.46916 0.47698 0.48495 0.49091 0.50288 0.52290 0.54344 0.54530 0.54984 0.56206 0.58378 0.59303 0.59753 0.61726 0.63059 0.65317 0.67034 0.68305 0.69767 0.73815 0.75054 0.76931 0.77302 0.78724 0.81041 0.81819 0.83061 0.84409 0.87926 0.89130 0.89577 0.92066 0.94297 0.95491 0.96838 0.97317 1.00051 1.01055 1.02225 1.03235 1.05169 1.08308 1.10723 1.11857 1.15560 1.18643 1.19796 1.23003 1.25971 1.29892 1.32601 1.37062 1.43280 1.45421 1.47836 1.56855 5.07524 5.09507 5.15534 7.39221 22.24394 22.45934 22.52078 22.55196 22.56472 22.60241 22.65819 22.69757 22.71622 22.75417 22.78078 31.42513 31.47417 41.44024 41.45863 191.63616 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 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.970820 -0.538054 -0.533294 -0.472240 -0.698537 0.393469 -0.259785 0.471219 -0.288100 -0.396449 -0.453773 -0.648538 -0.241426 0.544254 -0.455507 -0.606996 0.300794 0.287980 0.242757 0.233848 0.239641 0.226953 0.309096 0.277227 0.221161 0.247633 0.314171 0.311676 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 S O O N N C C C C C C C C C C C 0.970820 -0.538054 -0.533294 -0.163144 -0.072690 0.393469 -0.259785 0.471219 0.012694 -0.108469 -0.211016 -0.414690 -0.001785 0.544254 -0.228554 0.139025 0.00000 3.16912553e+00 5.18661752e-01 1.85641529e+00 2.36177956e+02 -2.31303736e+01 1.87619331e+02 4.56572683e+00 9.16200454e-01 1.00162483e+02 -9.0442 -4.2631 0.0013 0.0020 0.0022 7.0714 33.7359 48.4862 78.0583 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 33.6432 48.4320 78.0408 108.2847 134.6590 140.5806 164.4427 194.1758 230.4891 235.2801 257.5933 284.2289 295.7361 313.6072 356.8979 378.7559 402.6155 416.1041 430.6357 445.8774 456.0612 464.2841 516.0779 527.0874 563.2643 640.8030 647.2754 707.6155 716.1712 763.5338 780.5124 798.7030 813.8626 836.0774 874.5729 897.0730 926.3643 938.8252 949.7347 974.3623 986.7455 1024.7884 1045.6911 1062.7392 1092.9592 1102.0155 1131.5679 1168.3656 1195.5759 1210.9094 1271.6054 1329.1040 1335.3650 1360.4173 1398.6282 1412.5636 1417.8885 1440.7804 1460.2134 1470.3622 1483.9407 1514.0974 1566.1203 1608.4996 1641.7604 1650.7581 2942.3829 3052.6501 3099.4199 3121.2557 3123.2807 3129.5973 3144.7181 3149.9196 3166.2244 3418.7743 3564.0382 3703.4223 4.3735 3.6734 3.4522 2.5219 5.1543 3.3636 1.5323 4.3909 6.3292 10.5301 4.6438 5.0802 4.4344 3.8082 3.6027 1.1105 2.8193 1.3836 5.0251 3.7088 6.3474 6.9665 3.0912 6.5434 5.2510 6.0530 2.6540 1.6358 5.6331 2.0049 5.4699 1.4747 6.8483 1.7580 1.7739 5.0186 1.4823 4.4700 5.1185 1.3667 1.3636 2.9990 1.5129 2.0574 1.5275 1.4246 2.0640 1.1884 1.5294 1.4240 1.6777 2.3512 1.2802 1.6691 3.2002 1.1248 6.3046 4.1575 1.0478 3.2465 1.0535 3.6341 7.7281 5.7013 1.6185 2.6256 1.0432 1.0906 1.0994 1.0898 1.0895 1.0877 1.0975 1.0910 1.0985 1.0758 1.0451 1.1040 0.0029 0.0051 0.0124 0.0174 0.0551 0.0392 0.0244 0.0975 0.1981 0.3434 0.1815 0.2418 0.2285 0.2207 0.2704 0.0939 0.2693 0.1411 0.5491 0.4344 0.7778 0.8848 0.4851 1.0711 0.9816 1.4644 0.6551 0.4826 1.7023 0.6887 1.9633 0.5543 2.6726 0.7240 0.7994 2.3795 0.7495 2.3213 2.7202 0.7645 0.7822 1.8556 0.9747 1.3690 1.0751 1.0193 1.5571 0.9558 1.2880 1.2302 1.5984 2.4472 1.3450 1.8200 3.6884 1.3224 7.4678 5.0848 1.3163 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