Gaussian 09 GINC-KIMIK2067 CBGUSER 000250380 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,9,7,8,3,4,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;s4;s5;s3;s7;s7;s8s10;s8s11;s9;s9;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21294.inp" -scrdir="/scratch/" chk=000250380.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250380 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 5 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 5 5 6 9 27 6 7 8 10 11 12 13 14 15 12 19 13 20 21 22 16 23 17 24 18 25 18 26 28 1.2211 1.2211 1.3486 1.4368 1.0304 1.268 1.4345 1.4739 1.4094 1.4094 1.406 1.406 1.4093 1.4054 1.3909 1.0905 1.3909 1.0905 1.0965 1.0965 1.3957 1.0874 1.3961 1.0903 1.3988 1.0906 1.3986 1.0908 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 1 1 2 3 4 4 10 5 5 12 3 3 14 7 7 12 7 7 13 8 8 10 8 8 11 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 27 27 7 2 8 8 4 10 11 11 12 13 13 14 15 15 12 19 19 13 20 20 10 21 21 11 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 28 28 118.8699 122.4735 118.6566 119.0153 124.629 117.6855 117.6855 114.9756 119.2663 119.2706 121.0528 119.408 119.4081 121.1839 116.6336 122.4546 120.9118 119.38 120.1375 120.4809 119.3802 120.1375 120.4807 119.5001 119.6255 120.8742 119.4998 119.6254 120.8745 118.97 121.1841 119.8459 118.9787 120.7272 120.2941 120.6084 119.4808 119.9108 120.6744 119.4285 119.8971 119.8566 120.0635 120.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 27 6 6 27 27 7 6 6 1 1 2 2 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 3 3 15 15 3 3 14 14 7 7 19 19 7 7 20 20 9 9 23 23 9 9 24 24 14 14 25 25 15 15 26 26 3 3 3 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 9 9 9 9 6 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 4 14 15 14 15 3 10 11 12 13 12 13 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 16 23 16 23 17 24 17 24 8 21 8 21 8 22 8 22 18 25 18 25 18 26 18 26 17 28 17 28 16 28 16 28 179.9758 0.0146 -179.8985 0.1123 0.0642 -179.925 179.9683 93.6601 -93.6124 0.0131 179.9413 -179.9451 -0.0168 171.9452 -7.5876 -0.6489 179.8182 -171.9447 7.5881 0.6491 -179.8181 179.8627 0.021 -0.0642 -179.906 -179.8626 -0.0209 0.0644 179.9061 -179.9869 0.0142 0.0024 -179.9964 179.9881 -0.0135 -0.0006 179.9978 0.3507 -179.8095 179.8819 -0.2784 -0.3511 179.8093 -179.8822 0.2782 -0.0022 179.9988 179.9967 -0.0023 -0.0014 179.9995 -179.9998 0.0011 0.0002 -179.9996 179.9992 -0.0007 0.0016 -179.9985 -179.9993 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 43186 LenC2= 6731 LenP2D= 22159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.77D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00684 0.00718 0.01465 0.01629 0.01774 0.01896 0.01963 0.01999 0.02053 0.02062 0.02073 0.02088 0.02101 0.02103 0.02106 0.02116 0.02125 0.02127 0.02140 0.02156 0.02296 0.03394 0.06758 0.09737 0.15343 0.15687 0.15820 0.15996 0.15999 0.16000 0.16003 0.16003 0.16024 0.16073 0.19039 0.21738 0.21938 0.22002 0.22026 0.22683 0.22994 0.24062 0.24789 0.25020 0.25182 0.25231 0.28700 0.29785 0.34060 0.34068 0.34720 0.34744 0.34764 0.34779 0.34787 0.35034 0.35141 0.38263 0.39672 0.39756 0.41295 0.41584 0.41787 0.42769 0.43840 0.44252 0.44782 0.44915 0.45568 0.45832 0.46079 0.47006 0.52088 0.57197 0.66121 0.79606 0.94901 RFO step: Lambda=-4.37253421D-08. 1 2 0.00114320 0.00000089 0.00000038 0.00000013 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 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 2.44557 2.44620 2.56014 2.67161 1.95277 2.49482 2.68847 2.78905 2.69012 2.70014 2.67193 2.67718 2.68293 2.68277 2.65308 2.06751 2.64855 2.06599 2.06506 2.06593 2.66431 2.07323 2.66218 2.06484 2.67253 2.06959 2.67605 2.07006 2.06869 2.13423 2.04646 2.10249 1.99085 2.16115 2.06118 2.06086 1.93806 2.00759 2.18863 2.08696 2.07917 2.07892 2.12509 2.05953 2.12333 2.10033 2.10618 2.06298 2.11402 2.09565 2.08195 2.10558 2.07165 2.08412 2.12742 2.08083 2.07674 2.12561 2.08916 2.09691 2.09711 2.08032 2.08700 2.11587 2.10132 2.08456 2.09730 2.11042 2.08093 2.09183 2.08482 2.09885 2.09952 -3.13729 0.00196 -3.14033 0.00156 0.00368 -3.13762 -3.13916 -3.12911 0.01411 0.00148 -3.14050 -3.14019 0.00102 -3.14153 0.00054 -0.00147 3.14060 3.14102 -0.00058 0.00113 -3.14048 3.14134 0.00004 0.00014 -3.14116 3.14152 -0.00015 -0.00047 3.14105 -3.14091 0.00039 0.00040 -3.14149 3.14089 -0.00005 -0.00041 -3.14134 0.00083 -3.14106 -3.14125 0.00004 -0.00017 3.14149 3.14143 -0.00009 -0.00026 3.14140 -3.14155 0.00010 0.00027 -3.14125 3.14120 -0.00033 0.00012 3.14155 -3.14153 -0.00011 -0.00013 -3.14156 3.14139 -0.00003 0.00000 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00008 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00012 0.00011 -0.00006 0.00005 0.00000 -0.00006 -0.00013 -0.00010 0.00001 0.00011 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00009 -0.00003 0.00003 -0.00001 0.00002 0.00002 0.00004 -0.00007 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00006 -0.00007 0.00005 -0.00012 0.00007 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00036 -0.00028 0.00104 0.00113 0.00096 0.00104 -0.00013 -0.00018 -0.00043 -0.00001 0.00004 0.00000 0.00005 -0.00008 -0.00006 0.00015 0.00018 0.00011 0.00009 -0.00016 -0.00017 -0.00001 -0.00002 -0.00006 -0.00008 0.00000 0.00003 0.00005 0.00008 0.00013 0.00019 0.00005 0.00011 -0.00008 -0.00015 0.00001 -0.00006 -0.00005 -0.00003 -0.00007 -0.00005 0.00005 0.00003 0.00007 0.00005 -0.00006 0.00000 -0.00011 -0.00005 -0.00007 0.00001 0.00000 0.00008 0.00000 -0.00002 -0.00006 -0.00008 0.00007 0.00008 -0.00001 0.00000 -0.00006 -0.00005 -0.00006 0.00001 0.00001 -0.00001 -0.00009 -0.00007 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00007 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00005 -0.00004 0.00000 -0.00016 -0.00005 -0.00001 0.00006 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00007 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00054 0.00030 0.00061 0.00083 0.00086 0.00108 0.00036 -0.00035 -0.00040 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 -0.00007 0.00004 -0.00002 0.00000 0.00010 -0.00006 0.00003 -0.00006 0.00000 -0.00005 0.00001 0.00005 -0.00003 0.00003 -0.00004 0.00015 0.00021 -0.00008 -0.00002 -0.00013 -0.00007 0.00011 0.00016 0.00001 -0.00005 0.00007 0.00002 0.00002 0.00010 -0.00007 0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00006 -0.00004 -0.00012 -0.00009 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00004 0.00002 0.00006 0.00006 -0.00013 0.00006 0.00001 -0.00008 -0.00023 -0.00017 0.00001 0.00009 -0.00001 0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00009 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00007 -0.00008 0.00002 0.00006 0.00002 0.00000 0.00008 -0.00008 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00006 -0.00015 0.00009 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00019 0.00002 0.00165 0.00196 0.00182 0.00213 0.00023 -0.00052 -0.00084 -0.00006 -0.00002 -0.00005 -0.00001 -0.00010 -0.00013 0.00020 0.00016 0.00011 0.00019 -0.00022 -0.00014 -0.00007 -0.00003 -0.00011 -0.00007 0.00005 -0.00001 0.00009 0.00003 0.00028 0.00040 -0.00002 0.00009 -0.00020 -0.00022 0.00011 0.00010 -0.00004 -0.00008 0.00000 -0.00004 0.00008 0.00014 0.00000 0.00006 -0.00006 0.00000 -0.00017 -0.00012 -0.00013 -0.00003 -0.00011 -0.00001 0.00004 -0.00003 -0.00001 -0.00008 0.00005 0.00012 -0.00005 0.00002 2.44563 2.44626 2.56002 2.67167 1.95278 2.49475 2.68824 2.78889 2.69013 2.70023 2.67192 2.67724 2.68293 2.68274 2.65308 2.06752 2.64846 2.06602 2.06506 2.06593 2.66430 2.07323 2.66219 2.06484 2.67254 2.06959 2.67602 2.07006 2.06869 2.13426 2.04648 2.10244 1.99078 2.16108 2.06119 2.06092 1.93808 2.00759 2.18871 2.08688 2.07921 2.07893 2.12505 2.05950 2.12334 2.10035 2.10622 2.06297 2.11399 2.09571 2.08181 2.10567 2.07167 2.08410 2.12742 2.08084 2.07674 2.12561 2.08916 2.09691 2.09711 2.08030 2.08702 2.11586 2.10131 2.08458 2.09729 2.11042 2.08093 2.09183 2.08483 2.09884 2.09951 -3.13710 0.00198 -3.13868 0.00352 0.00550 -3.13549 -3.13893 -3.12963 0.01327 0.00142 -3.14052 -3.14024 0.00101 3.14155 0.00040 -0.00127 3.14076 3.14113 -0.00040 0.00091 -3.14062 3.14127 0.00001 0.00003 -3.14123 3.14156 -0.00016 -0.00038 3.14108 -3.14062 0.00079 0.00037 -3.14140 3.14069 -0.00026 -0.00029 -3.14124 0.00080 -3.14114 -3.14125 0.00000 -0.00010 -3.14156 3.14143 -0.00003 -0.00031 3.14140 3.14146 -0.00002 0.00015 -3.14128 3.14108 -0.00034 0.00016 3.14151 -3.14154 -0.00019 -0.00008 -3.14143 3.14134 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.004160 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.884783e-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 2 3 3 3 4 4 5 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 5 5 6 9 27 6 7 8 10 11 12 13 14 15 12 19 13 20 21 22 16 23 17 24 18 25 18 26 28 1.2941 1.2945 1.3548 1.4138 1.0334 1.3202 1.4227 1.4759 1.4235 1.4289 1.4139 1.4167 1.4197 1.4197 1.4039 1.0941 1.4016 1.0933 1.0928 1.0932 1.4099 1.0971 1.4088 1.0927 1.4142 1.0952 1.4161 1.0954 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 6 1 1 2 3 4 4 10 5 5 12 3 3 14 7 7 12 7 7 13 8 8 10 8 8 11 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 27 27 7 2 8 8 4 10 11 11 12 13 13 14 15 15 12 19 19 13 20 20 10 21 21 11 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 28 28 122.2825 117.2538 120.4636 114.0674 123.8248 118.0967 118.0785 111.0429 115.0266 125.399 119.5743 119.1279 119.1135 121.7586 118.0022 121.6578 120.34 120.6754 118.2 121.1246 120.0721 119.2872 120.6407 118.6967 119.4112 121.892 119.2228 118.9886 121.7886 119.7001 120.1444 120.1556 119.1934 119.5762 121.2303 120.3969 119.4367 120.1664 120.9183 119.2285 119.8532 119.4513 120.2552 120.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 27 6 6 27 27 7 6 6 1 1 2 2 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 3 3 15 15 3 3 14 14 7 7 19 19 7 7 20 20 9 9 23 23 9 9 24 24 14 14 25 25 15 15 26 3 3 3 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 9 9 9 9 6 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 4 14 15 14 15 3 10 11 12 13 12 13 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 16 23 16 23 17 24 17 24 8 21 8 21 8 22 8 22 18 25 18 25 18 26 18 26 17 28 17 28 16 28 16 -179.7533 0.1122 -179.9276 0.0892 0.2111 -179.7721 -179.8604 -179.2847 0.8085 0.0846 -179.9373 -179.9199 0.0582 180.0033 0.0307 -0.084 179.9434 179.9674 -0.0334 0.0645 -179.9363 179.9856 0.0025 0.0082 -179.975 179.9956 -0.0084 -0.027 179.9691 -179.9606 0.0223 0.0228 -179.9942 179.9596 -0.0026 -0.0232 -179.9854 0.0477 -179.9696 -179.9805 0.0022 -0.01 -180.0059 179.9909 -0.005 -0.0146 179.9888 180.0024 0.0059 0.0157 -179.9802 179.9772 -0.0187 0.0071 179.9973 -179.9964 -0.0062 -0.0077 -179.9979 179.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,9,7,8,3,4,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;s4;s5;s3;s7;s7;s8s10;s8s11;s9;s9;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162578 0.000000 8.399435 8.399193 0.000000 6.335545 6.335564 2.206902 0.000000 1.221089 1.221090 7.763676 5.675493 0.000000 7.118447 7.118341 1.348593 1.267957 6.473046 0.000000 4.935901 4.935905 3.542952 1.434548 4.248670 2.330274 0.000000 2.309961 2.309961 6.295138 4.202512 1.473918 5.015733 2.774752 0.000000 9.445454 9.445248 1.436773 3.527168 8.825979 2.398765 4.728920 7.385135 0.000000 4.125135 4.724812 4.402049 2.453835 3.761010 3.227250 1.409431 2.416078 5.518345 0.000000 4.724807 4.125134 4.401512 2.453894 3.761007 3.226961 1.409436 2.416074 5.517917 2.454057 0.000000 2.735389 3.574884 5.740575 3.720270 2.486814 4.506594 2.417600 1.405963 6.825965 1.390941 2.818890 0.000000 3.574883 2.735390 5.740164 3.720310 2.486814 4.506389 2.417606 1.405962 6.825622 2.818896 1.390940 2.449594 0.000000 10.743889 10.744030 2.421923 4.628376 10.127127 3.654261 5.946656 8.669264 1.409267 6.734592 6.734828 8.081565 8.081762 0.000000 9.372637 9.372040 2.491299 4.108116 8.775577 2.842082 5.011744 7.410462 1.405384 5.709916 5.708758 6.896503 6.895548 2.448681 0.000000 11.835934 11.836031 3.704933 5.895058 11.231856 4.812996 7.141674 9.797503 2.416504 7.892011 7.892149 9.211532 9.211652 1.395729 2.807305 0.000000 10.621676 10.621130 3.749871 5.500688 10.044840 4.236406 6.393338 8.716713 2.413619 7.048215 7.047233 8.203955 8.203116 2.805787 1.396146 2.420919 0.000000 11.786899 11.786689 4.226222 6.263463 11.201079 5.051471 7.337650 9.824610 2.790691 8.033440 8.033050 9.271403 9.271067 2.427528 2.428546 1.398811 1.398649 0.000000 4.798833 5.692506 4.273314 2.679950 4.643883 3.280060 2.172372 3.410520 5.321953 1.090540 3.439300 2.159368 3.909353 6.458171 5.563564 7.589911 6.853766 7.766808 0.000000 5.692501 4.798832 4.272333 2.680043 4.643880 3.279555 2.172376 3.410515 5.321168 3.439300 1.090540 3.909347 2.159365 6.458603 5.561462 7.590163 6.851980 7.766092 4.335477 0.000000 2.423265 3.903369 6.538566 4.615754 2.692138 5.349053 3.420868 2.168700 7.578153 2.168500 3.915171 1.096518 3.436455 8.814319 7.610129 9.914038 8.873316 9.946234 2.506807 5.005686 0.000000 3.903368 2.423264 6.537930 4.615812 2.692138 5.348749 3.420876 2.168700 7.577608 3.915178 2.168503 3.436455 1.096519 8.814640 7.608602 9.914236 8.871945 9.945682 5.005693 2.506808 4.330053 0.000000 10.994777 10.995183 2.640243 4.724697 10.374652 3.984769 6.130057 8.901683 2.180709 6.931343 6.932069 8.302384 8.302989 1.087417 3.438305 2.154344 3.893171 3.409977 6.634799 6.636136 9.038180 9.039163 0.000000 8.475281 8.474316 2.747284 3.768551 7.886560 2.545525 4.396881 6.575228 2.174752 5.034389 5.032488 6.111449 6.109889 3.438514 1.090255 3.897557 2.161839 3.416410 4.987003 4.983611 6.819471 6.817002 4.344017 0.000000 12.832466 12.832759 4.573558 6.780444 12.228350 5.770265 8.083274 10.781116 3.405974 8.837134 8.837595 10.179489 10.179890 2.153036 3.897863 1.090563 3.409132 2.160411 8.499469 8.500314 10.874586 10.875250 2.473610 4.988113 0.000000 10.776605 10.775808 4.638606 6.162646 10.226426 4.900081 6.878459 8.978720 3.402632 7.460450 7.459084 8.508252 8.507059 3.896595 2.153054 3.409299 1.090813 2.160326 7.301910 7.299441 9.135428 9.133466 4.983968 2.482084 4.309582 0.000000 8.760830 8.760624 1.030350 2.453219 8.126911 2.091034 3.886893 6.654777 2.132087 4.740035 4.739607 6.090197 6.089865 2.587190 3.402611 3.978646 4.544979 4.778965 4.575054 4.574269 6.878764 6.878246 2.358416 3.767242 4.664480 5.509412 0.000000 12.748629 12.748416 5.314338 7.341471 12.174721 6.119083 8.386496 10.821617 3.878925 9.057785 9.057402 10.272468 10.272133 3.411733 3.412671 2.160111 2.160140 1.088234 8.776035 8.775334 10.923538 10.922981 4.305025 4.312309 2.487784 2.487792 5.847639 0.000000 1.6407919 0.1242968 0.1227543 -14.04968 -9.97178 -9.96873 -9.96442 -9.93530 -9.93527 -9.93085 -9.93083 -9.92442 -9.92125 -9.91949 -9.91763 -9.91419 -1.16646 -1.02753 -0.99563 -0.88553 -0.82230 -0.79636 -0.75322 -0.71130 -0.70760 -0.69779 -0.66304 -0.61722 -0.58185 -0.57973 -0.55626 -0.54327 -0.52117 -0.50328 -0.49698 -0.48666 -0.45997 -0.45252 -0.43410 -0.41992 -0.41863 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79023 -18.79021 -14.21558 -14.10741 -14.08355 -14.04968 -9.97178 -9.96873 -9.96442 -9.93530 -9.93527 -9.93085 -9.93083 -9.92442 -9.92125 -9.91949 -9.91763 -9.91419 -1.16646 -1.02753 -0.99563 -0.88553 -0.82230 -0.79636 -0.75322 -0.71130 -0.70760 -0.69779 -0.66304 -0.61722 -0.58185 -0.57973 -0.55626 -0.54327 -0.52117 -0.50328 -0.49698 -0.48666 -0.45997 -0.45252 -0.43410 -0.41992 -0.41863 -0.41457 -0.41137 -0.40518 -0.39896 -0.39433 -0.36775 -0.35221 -0.34816 -0.33393 -0.33276 -0.32170 -0.28410 -0.27139 -0.26452 -0.25683 -0.25523 -0.24618 -0.23653 -0.21074 -0.20749 -0.11693 -0.09606 -0.05959 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13259 0.85894 0.98119 0.90652 1.26505 1.06698 1.01963 0.37746 0.35904 0.22565 1.13259 0.85894 0.98119 0.90652 1.26517 1.06644 1.02005 0.37753 0.35872 0.22590 1.15919 0.83099 0.83440 0.74167 0.92373 0.98148 1.18384 0.10274 0.20986 0.44669 1.15967 0.83039 0.87768 0.82611 0.89554 1.10724 0.92000 -0.00923 0.29400 0.30355 1.15949 0.83052 0.90118 0.55710 1.03049 0.98810 0.96695 0.19784 0.28782 0.04478 1.16000 0.82999 0.91605 0.81379 0.85623 1.14959 0.82614 -0.04933 0.20742 0.24768 1.17441 0.81391 0.77273 0.36621 0.85030 0.77239 0.94949 -0.02900 0.18644 -0.19173 1.17434 0.81402 0.76728 0.35013 0.78717 0.85171 0.95549 -0.01806 0.20699 -0.23333 1.17440 0.81411 0.77056 0.28284 0.84544 0.91707 0.81344 -0.08626 -0.19441 0.19888 1.17434 0.81407 0.75217 0.54709 0.91273 0.78961 0.93214 0.08565 0.22152 0.12512 1.17434 0.81407 0.75217 0.54708 0.91275 0.78952 0.93222 0.08572 0.22129 0.12529 1.17437 0.81406 0.75678 0.54003 0.92128 0.75636 0.94496 0.10255 0.20738 0.12010 1.17437 0.81406 0.75678 0.54003 0.92126 0.75646 0.94489 0.10251 0.20755 0.11997 1.17431 0.81415 0.74896 0.53011 0.91325 0.93663 0.79562 0.07017 0.17405 0.26034 1.17431 0.81414 0.75145 0.52675 0.95956 0.90220 0.78205 0.12750 0.08852 0.23456 1.17440 0.81415 0.75818 0.50306 0.93769 0.92751 0.75337 0.09120 -0.00427 0.23562 1.17440 0.81412 0.75710 0.51611 0.91965 0.94906 0.74835 -0.06875 0.14382 0.24000 1.17437 0.81417 0.75508 0.51569 0.93781 0.92066 0.76767 0.11016 0.01814 0.24319 0.51287 0.23280 0.51287 0.23280 0.50610 0.20999 0.50610 0.21000 0.51812 0.25099 0.51223 0.21125 0.51783 0.24959 0.51743 0.24736 0.48621 0.21312 0.51831 0.24456 -7.4535 1.5957 0.0037 7.6224 -126.1868 -97.4892 -102.0682 2.6788 0.0092 0.0014 -17.6054 11.0922 6.5132 2.6788 0.0092 0.0014 -381.4872 -10.5405 0.0376 -35.8313 46.9126 0.0192 23.1947 6.1650 -0.0503 -0.1027 -10967.7861 -527.8564 -395.9469 219.3595 0.6613 -64.1732 0.1625 -0.4858 -0.2171 -1603.6592 -1896.5308 -183.5697 0.6067 -0.2262 -14.9057 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,9,7,8,3,4,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;s4;s5;s3;s7;s7;s8s10;s8s11;s9;s9;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283749 0.000000 8.529635 8.303461 0.000000 6.392839 6.436921 2.205169 0.000000 1.294138 1.294475 7.733423 5.703211 0.000000 7.287369 6.957892 1.354770 1.320203 6.430237 0.000000 5.027133 5.024668 3.502587 1.422677 4.285081 2.301926 0.000000 2.377430 2.377487 6.268126 4.227779 1.475904 4.978879 2.809179 0.000000 9.707856 9.248104 1.413756 3.545230 8.815931 2.424875 4.722175 7.381912 0.000000 4.178366 4.801175 4.605570 2.400838 3.772339 3.577269 1.423549 2.424174 5.933142 0.000000 4.807790 4.177177 4.141771 2.533908 3.776264 2.789104 1.428852 2.431078 5.084353 2.464937 0.000000 2.775210 3.652829 5.898731 3.708055 2.491795 4.756054 2.456993 1.413926 7.168538 1.403948 2.845235 0.000000 3.655146 2.776118 5.538041 3.789815 2.493987 4.187774 2.452130 1.416702 6.476652 2.833862 1.401551 2.472828 0.000000 10.951197 10.612191 2.428815 4.624543 10.120277 3.690066 5.926513 8.666076 1.419746 7.018364 6.436352 8.326359 7.836221 0.000000 9.823075 9.033610 2.474048 4.189571 8.798593 2.883120 5.069736 7.447784 1.419658 6.426985 5.029094 7.503381 6.338591 2.463198 0.000000 12.154496 11.647034 3.722255 5.925006 11.255431 4.869059 7.159429 9.826945 2.446831 8.325718 7.506196 9.595349 8.887302 1.409891 2.835402 0.000000 11.154329 10.238465 3.746486 5.590805 10.090500 4.289893 6.470090 8.777072 2.439478 7.834388 6.347166 8.893318 7.607271 2.823957 1.408766 2.444349 0.000000 12.255246 11.486936 4.242138 6.336536 11.250692 5.117732 7.399808 9.884798 2.828939 8.690826 7.476792 9.855248 8.795828 2.450649 2.457651 1.414244 1.416103 0.000000 4.857384 5.783144 4.639676 2.563080 4.668695 3.874219 2.166903 3.428220 6.038957 1.094079 3.445366 2.180832 3.927515 6.954377 6.752040 8.323761 8.153691 8.859895 0.000000 5.782324 4.844359 3.812920 2.795391 4.664059 2.507355 2.182939 3.429869 4.493410 3.451397 1.093276 3.938393 2.172893 5.899725 4.191589 6.834079 5.436608 6.647701 4.338970 0.000000 2.430312 3.975622 6.793109 4.588076 2.690207 5.727472 3.458709 2.170462 8.111116 2.187775 3.937575 1.092785 3.452578 9.205312 8.527993 10.512237 9.926407 10.844173 2.546834 5.030823 0.000000 3.970683 2.423626 6.244800 4.708717 2.685361 4.894444 3.456184 2.168740 7.024349 3.926511 2.184914 3.449520 1.093244 8.424568 6.675472 9.365254 7.839134 9.115783 5.020381 2.534674 4.333128 0.000000 11.065375 10.950207 2.651430 4.672805 10.340011 4.005534 6.064973 8.866583 2.187175 6.987331 6.793129 8.354884 8.188513 1.097109 3.456938 2.178420 3.921064 3.444783 6.752710 6.413010 9.145684 8.884989 0.000000 8.992070 8.059430 2.712813 3.868727 7.910470 2.568223 4.475265 6.617207 2.177305 5.886030 4.186981 6.829423 5.423963 3.448901 1.092669 3.927999 2.185121 3.453230 6.369402 3.252303 7.890609 5.670489 4.353649 0.000000 13.106014 12.680514 4.596014 6.793617 12.246300 5.825290 8.086654 10.802935 3.437127 9.186391 8.521296 10.494600 9.911917 2.169085 3.930575 1.095180 3.439831 2.180859 9.092986 7.889494 11.372757 10.423708 2.499267 5.023151 0.000000 11.420622 10.299256 4.634725 6.274504 10.288657 4.954335 6.982588 9.058851 3.430502 8.387932 6.642603 9.335606 7.795899 3.919384 2.166022 3.437656 1.095427 2.179371 8.819869 5.639314 10.399932 7.876237 5.016491 2.510275 4.346874 0.000000 8.691999 8.729557 1.033359 2.323271 8.026333 2.045827 3.742937 6.550719 2.132576 4.586154 4.668240 5.961637 6.020504 2.629396 3.406386 4.033855 4.570071 4.830546 4.375065 4.543392 6.742053 6.839324 2.403732 3.741284 4.727315 5.531137 0.000000 13.270758 12.416831 5.336805 7.424068 12.237418 6.191997 8.461866 10.895326 3.923641 9.768490 8.474107 10.913622 9.764564 3.442526 3.447688 2.181415 2.183501 1.094704 9.952583 7.599837 11.913287 10.021411 4.348948 4.357669 2.516156 2.513591 5.907942 0.000000 1.6417105 0.1269438 0.1178341 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= 186 186 186 186 186 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 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= 43186 LenC2= 6724 LenP2D= 22150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.76D-04 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.138386973716 -831.078954523283 0.059432450433 -831.455221278112 -0.376266754829 -831.473328777475 -0.018107499363 -831.500992238355 -0.027663460880 -831.518741374731 -0.017749136376 -831.521710604711 -0.002969229980 -831.521971944492 -0.000261339781 -831.521995759643 -0.000023815151 -831.521998763883 -0.000003004240 -831.521935614691 0.000063149192 -831.521935817985 -0.000000203294 -831.521935494091 0.000000323894 -831.521935933438 -0.000000439347 -831.521935952617 -0.000000019179 -831.521935953198 -0.000000000581 -831.521935953195 0.000000000003 -831.521935953236 -0.000000000041 -831.521935953240 -0.000000000004 -831.521935953 19 8.285818705107e+02 -4.186039510154e+03 1.402616899437e+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= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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. -2.93241619e+00 6.27794053e-01 1.46289924e-03 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.041552615 -0.011612970 -0.087175763 0.041524648 -0.012075907 0.087125767 -0.017874956 -0.010662472 -0.000055747 0.028704926 0.026819024 0.000083101 -0.067763635 0.019631071 0.000041938 -0.016450420 -0.026878689 -0.000035306 -0.019135173 0.004777539 -0.000010913 -0.009695152 0.003034748 0.000007037 0.013725827 0.017509662 0.000053660 -0.004785015 0.001864382 -0.002983001 -0.004800800 0.001847272 0.002994848 0.011768823 -0.004238908 -0.009533001 0.011768142 -0.004289718 0.009508287 0.002055465 0.000646316 0.000009097 0.010533859 -0.004231939 -0.000002507 -0.010269218 0.005628492 0.000003004 0.000621469 -0.008989162 -0.000017269 -0.010600289 -0.006035534 -0.000017625 -0.001719689 0.001092688 -0.001347910 -0.001719419 0.001085460 0.001354484 -0.000055981 -0.000319800 0.002302946 -0.000055143 -0.000307996 -0.002305784 0.001185886 0.006332147 0.000009085 0.002343582 0.001437148 0.000004463 -0.002910480 0.001663683 -0.000000642 0.000349539 -0.003052713 -0.000003358 0.005749446 0.001573501 -0.000002426 -0.004048855 -0.002247325 -0.000006464 0.087175763 0.018603499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.549399261775 -831.549492300466 -0.000093038691 -831.549492653177 -0.000000352711 -831.549492291353 0.000000361824 -831.549492750089 -0.000000458736 -831.549492815928 -0.000000065839 -831.549492816224 -0.000000000296 -831.549492816293 -0.000000000069 -831.549492816284 0.000000000010 -831.549492816314 -0.000000000030 -831.549492816 10 8.277171434976e+02 -4.167843847907e+03 1.394122866627e+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= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791901 -18.791865 -14.203063 -14.103520 -14.094809 -14.050088 -9.980136 -9.973021 -9.968398 -9.938358 -9.937825 -9.934185 -9.932531 -9.932363 -9.930606 -9.929062 -9.927464 -9.924813 -1.100054 -1.017076 -0.944562 -0.884921 -0.816899 -0.795210 -0.749639 -0.708815 -0.707788 -0.700370 -0.661856 -0.617613 -0.586206 -0.583113 -0.557693 -0.541404 -0.520324 -0.501911 -0.482246 -0.461084 -0.460869 -0.448593 -0.428994 -0.422907 -0.421220 -0.418917 -0.411074 -0.403646 -0.398460 -0.385287 -0.369855 -0.351578 -0.344215 -0.341162 -0.331380 -0.325138 -0.302722 -0.263015 -0.256058 -0.253903 -0.249916 -0.249885 -0.231011 -0.225208 -0.207271 -0.139186 -0.106862 -0.062856 -0.060579 -0.041777 -0.021613 0.040710 0.061703 0.075854 0.081776 0.086591 0.099072 0.106345 0.114020 0.122122 0.130116 0.134733 0.138107 0.147145 0.149780 0.165258 0.175800 0.177187 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85883 0.99047 0.93086 1.12591 1.09151 1.06875 0.32362 0.33779 0.35689 1.13276 0.85883 0.99047 0.93065 1.35728 0.93831 0.99057 0.44870 0.25507 0.31480 1.15921 0.83095 0.83675 0.74946 0.93547 1.05013 1.09895 0.08765 0.28946 0.35468 1.15988 0.83009 0.89550 0.83719 0.88939 1.02140 0.95653 0.03945 0.25660 0.27795 1.15966 0.83047 0.89394 0.64809 0.99948 0.95186 0.95756 0.16487 0.14387 0.22917 1.16005 0.82994 0.91204 0.87425 0.84324 1.02498 0.93747 -0.02237 0.21260 0.23396 1.17444 0.81403 0.77480 0.36517 0.85913 0.87841 0.82826 -0.01960 0.03265 0.12184 1.17439 0.81402 0.76917 0.35948 0.78833 0.90841 0.87734 -0.08480 -0.06466 0.07901 1.17438 0.81415 0.76977 0.27994 0.84552 0.88230 0.85144 -0.09391 -0.05520 0.05874 1.17439 0.81407 0.75437 0.56211 0.91244 0.88184 0.81843 0.01974 0.17813 0.20540 1.17435 0.81410 0.75159 0.55002 0.94079 0.86613 0.81398 0.06271 0.11570 0.17299 1.17439 0.81407 0.75615 0.55479 0.95325 0.86035 0.80088 0.12960 0.12600 0.17066 1.17439 0.81404 0.75501 0.56576 0.91504 0.88509 0.81284 0.05883 0.16705 0.19244 1.17434 0.81417 0.74894 0.54349 0.90564 0.88100 0.83982 0.06824 0.20021 0.22718 1.17434 0.81415 0.75165 0.53712 0.95327 0.85433 0.81996 0.12460 0.14218 0.18501 1.17442 0.81417 0.75814 0.51586 0.93183 0.85998 0.81015 0.08672 0.08315 0.15240 1.17443 0.81414 0.75719 0.52717 0.91083 0.87382 0.81558 -0.06428 0.17533 0.20504 1.17441 0.81419 0.75544 0.53164 0.93232 0.85859 0.81411 0.10964 0.09784 0.16435 0.51080 0.23062 0.51077 0.22151 0.50662 0.20587 0.50651 0.20860 0.51366 0.25854 0.51181 0.22288 0.51507 0.25246 0.51496 0.25198 0.48375 0.20386 0.51483 0.24916 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.217390 -0.217447 -0.392699 -0.163975 0.021026 -0.006162 0.170878 0.379298 0.472865 -0.320905 -0.262358 -0.340133 -0.340494 -0.403027 -0.356615 -0.186834 -0.189234 -0.252538 0.258579 0.267718 0.287510 0.284894 0.227798 0.265314 0.232463 0.233065 0.312391 0.236013 0.00000 -3.38783715e+00 5.07552987e-01 -3.60691304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6110 1.2901 -0.9168 8.7553 -126.4785 -98.4279 -102.8537 4.7099 -3.3007 -7.1117 -17.2251 10.8255 6.3997 4.7099 -3.3007 -7.1117 -432.1450 4.4834 0.4797 -15.1616 40.8577 -27.2204 3.1860 1.9241 -2.2382 29.3631 -11178.3322 -615.5356 -398.3519 121.2630 -63.4833 -64.7201 156.5439 94.2642 181.6692 -1753.4505 -1760.8253 -144.9513 -25.6250 -12.1091 -7.0725 0 -831.5494928 4.078E-9 2.453E-5 -12.8064502,8.048461,4.7579892,3.5016692,-2.453998,-5.287412 C01 [X(C12H10N4O2)] -3.3878372 0.507553 -0.3606913 @ 0.000002342 -0.000005367 0.000005265 0.000012434 0.000007299 0.000000110 0.000070596 -0.000029242 0.000011430 0.000056007 0.000015845 0.000015704 -0.000052433 0.000009171 -0.000006269 -0.000031493 0.000014994 -0.000022765 -0.000126751 -0.000014604 -0.000034635 0.000052306 0.000019783 -0.000014815 -0.000013346 -0.000020895 -0.000009065 0.000017313 -0.000003307 0.000006515 0.000087442 -0.000017737 0.000034348 0.000000289 -0.000000590 0.000004004 -0.000060087 0.000004455 0.000004863 -0.000008734 -0.000002601 0.000000770 -0.000005251 0.000009423 0.000010197 0.000010831 0.000002628 -0.000001538 -0.000007211 0.000004877 -0.000004864 0.000014951 -0.000004326 -0.000000970 -0.000006437 0.000000766 -0.000003259 -0.000012044 0.000005183 -0.000001167 -0.000001703 -0.000000493 -0.000000883 0.000000849 0.000001723 -0.000001835 0.000000389 -0.000009226 -0.000003185 -0.000002148 0.000000847 0.000001852 0.000000701 -0.000005058 0.000001006 0.000000452 0.000001297 0.000001319 -0.000001408 0.000014125 0.000005630 0.000002144 0.000001030 0.000002236 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,9,7,8,3,4,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;s4;s5;s3;s7;s7;s8s10;s8s11;s9;s9;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000250380 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,9,7,8,3,4,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;s4;s5;s3;s7;s7;s8s10;s8s11;s9;s9;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22283.inp" -scrdir="/scratch/" chk=000250380-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 000250380 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000045 0.052796 0.017925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.4543545513 200 472 200 63 63 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,9,7,8,3,4,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;s4;s5;s3;s7;s7;s8s10;s8s11;s9;s9;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283749 0.000000 8.529635 8.303460 0.000000 6.392839 6.436921 2.205169 0.000000 1.294138 1.294475 7.733422 5.703211 0.000000 7.287369 6.957892 1.354769 1.320203 6.430238 0.000000 5.027133 5.024668 3.502587 1.422677 4.285081 2.301927 0.000000 2.377431 2.377487 6.268126 4.227779 1.475904 4.978880 2.809179 0.000000 9.707857 9.248104 1.413756 3.545231 8.815931 2.424875 4.722176 7.381912 0.000000 4.178367 4.801176 4.605569 2.400837 3.772339 3.577269 1.423548 2.424175 5.933142 0.000000 4.807790 4.177176 4.141771 2.533908 3.776263 2.789105 1.428853 2.431078 5.084353 2.464938 0.000000 2.775210 3.652829 5.898730 3.708055 2.491794 4.756054 2.456992 1.413926 7.168538 1.403949 2.845235 0.000000 3.655146 2.776118 5.538041 3.789815 2.493986 4.187775 2.452130 1.416702 6.476652 2.833863 1.401551 2.472827 0.000000 10.951197 10.612190 2.428816 4.624543 10.120277 3.690065 5.926513 8.666076 1.419746 7.018364 6.436352 8.326359 7.836221 0.000000 9.823075 9.033610 2.474048 4.189571 8.798593 2.883120 5.069737 7.447784 1.419658 6.426985 5.029094 7.503381 6.338591 2.463197 0.000000 12.154496 11.647034 3.722255 5.925006 11.255430 4.869059 7.159429 9.826945 2.446831 8.325717 7.506197 9.595350 8.887302 1.409891 2.835403 0.000000 11.154330 10.238465 3.746486 5.590805 10.090500 4.289893 6.470091 8.777072 2.439478 7.834388 6.347167 8.893318 7.607272 2.823956 1.408766 2.444349 0.000000 12.255247 11.486936 4.242138 6.336536 11.250692 5.117732 7.399808 9.884797 2.828938 8.690826 7.476792 9.855248 8.795828 2.450649 2.457651 1.414244 1.416103 0.000000 4.857384 5.783144 4.639676 2.563080 4.668695 3.874219 2.166903 3.428221 6.038958 1.094079 3.445367 2.180833 3.927515 6.954377 6.752040 8.323761 8.153691 8.859895 0.000000 5.782324 4.844359 3.812919 2.795390 4.664059 2.507356 2.182939 3.429869 4.493410 3.451397 1.093276 3.938392 2.172893 5.899725 4.191589 6.834079 5.436608 6.647701 4.338970 0.000000 2.430312 3.975622 6.793109 4.588076 2.690208 5.727472 3.458709 2.170462 8.111116 2.187776 3.937575 1.092785 3.452578 9.205312 8.527993 10.512237 9.926407 10.844173 2.546834 5.030823 0.000000 3.970683 2.423626 6.244799 4.708716 2.685361 4.894444 3.456184 2.168740 7.024348 3.926511 2.184914 3.449519 1.093243 8.424567 6.675471 9.365254 7.839134 9.115783 5.020381 2.534673 4.333128 0.000000 11.065375 10.950207 2.651431 4.672805 10.340011 4.005534 6.064974 8.866584 2.187175 6.987331 6.793129 8.354885 8.188513 1.097109 3.456938 2.178419 3.921064 3.444783 6.752711 6.413010 9.145684 8.884989 0.000000 8.992071 8.059430 2.712813 3.868727 7.910470 2.568223 4.475265 6.617207 2.177305 5.886030 4.186982 6.829423 5.423963 3.448901 1.092669 3.927999 2.185121 3.453230 6.369403 3.252304 7.890609 5.670488 4.353649 0.000000 13.106014 12.680514 4.596014 6.793618 12.246300 5.825290 8.086654 10.802935 3.437127 9.186391 8.521296 10.494600 9.911918 2.169085 3.930575 1.095180 3.439830 2.180858 9.092986 7.889494 11.372757 10.423707 2.499267 5.023151 0.000000 11.420623 10.299257 4.634726 6.274505 10.288658 4.954335 6.982589 9.058852 3.430503 8.387932 6.642604 9.335607 7.795900 3.919384 2.166022 3.437657 1.095428 2.179372 8.819870 5.639315 10.399933 7.876237 5.016491 2.510276 4.346874 0.000000 8.692000 8.729557 1.033359 2.323272 8.026332 2.045826 3.742937 6.550719 2.132576 4.586154 4.668240 5.961638 6.020505 2.629396 3.406386 4.033854 4.570071 4.830546 4.375065 4.543392 6.742053 6.839324 2.403732 3.741285 4.727316 5.531137 0.000000 13.270758 12.416830 5.336805 7.424068 12.237418 6.191997 8.461867 10.895326 3.923641 9.768490 8.474107 10.913622 9.764564 3.442526 3.447688 2.181415 2.183500 1.094704 9.952583 7.599837 11.913287 10.021411 4.348947 4.357669 2.516156 2.513591 5.907942 0.000000 C12H10N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,9,7,8,3,4,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:28O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;s4;s5;s3;s7;s7;s8s10;s8s11;s9;s9;s14;s15;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6417106 0.1269438 0.1178341 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= 43186 LenC2= 6724 LenP2D= 22150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.76D-04 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.143302922432 -831.271813864893 -0.128510942461 -831.478842805754 -0.207028940861 -829.304783784880 2.174059020875 -831.268273146618 -1.963489361738 -831.489644503198 -0.221371356580 -831.469199311945 0.020445191253 -831.527253656308 -0.058054344364 -831.545927126014 -0.018673469706 -831.549341960603 -0.003414834588 -831.549519747128 -0.000177786525 -831.549525993134 -0.000006246006 -831.549503572103 0.000022421031 -831.549500830033 0.000002742069 -831.549503815762 -0.000002985728 -831.549504017346 -0.000000201584 -831.549504069188 -0.000000051842 -831.549504100718 -0.000000031530 -831.549504105587 -0.000000004869 -831.549504105676 -0.000000000089 -831.549504105687 -0.000000000011 -831.549504105690 -0.000000000004 -831.549504106 22 8.277169226840e+02 -4.167843274557e+03 1.394122493216e+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= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083772. 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= 9.92D-15 1.15D-09 XBig12= 2.98D+03 5.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 6.60D+02 6.64D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 2.82D+00 1.52D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 2.19D-03 6.28D-03. 74 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 5.68D-07 6.65D-05. 19 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 9.11D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.41D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.213 3.743 172.802 -0.272 -0.101 61.950 1066.352 13.128 433.502 -1.317 -0.948 90.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1341.900S 2018-02-10T15:00:01.000+01:00 -18.79190 -18.79187 -14.20306 -14.10352 -14.09481 -14.05009 -9.98015 -9.97302 -9.96840 -9.93836 -9.93783 -9.93419 -9.93253 -9.93237 -9.93061 -9.92907 -9.92747 -9.92482 -1.10006 -1.01708 -0.94456 -0.88492 -0.81690 -0.79521 -0.74964 -0.70882 -0.70779 -0.70037 -0.66186 -0.61761 -0.58621 -0.58312 -0.55770 -0.54141 -0.52033 -0.50191 -0.48225 -0.46109 -0.46087 -0.44859 -0.42900 -0.42291 -0.42122 -0.41892 -0.41108 -0.40365 -0.39847 -0.38529 -0.36986 -0.35158 -0.34423 -0.34117 -0.33138 -0.32514 -0.30273 -0.26301 -0.25606 -0.25390 -0.24992 -0.24989 -0.23101 -0.22521 -0.20727 -0.13919 -0.10686 -0.06286 -0.06058 -0.04178 -0.02161 0.04070 0.06170 0.07584 0.08177 0.08659 0.09906 0.10634 0.11401 0.12212 0.13012 0.13473 0.13810 0.14715 0.14979 0.16526 0.17580 0.17718 0.18506 0.19738 0.20166 0.21548 0.22270 0.24036 0.25226 0.25608 0.25886 0.26836 0.28041 0.30418 0.30440 0.30528 0.31066 0.31359 0.31872 0.32060 0.32396 0.33188 0.33827 0.34714 0.34830 0.35832 0.36859 0.37317 0.37590 0.37782 0.38072 0.38952 0.39032 0.40733 0.41379 0.41706 0.42158 0.43341 0.43769 0.44834 0.44858 0.46386 0.46457 0.47140 0.49260 0.52951 0.54152 0.54993 0.55686 0.57156 0.57242 0.59074 0.59829 0.60280 0.61201 0.61717 0.61971 0.63141 0.64257 0.67254 0.68233 0.68337 0.69753 0.73161 0.74043 0.75699 0.79507 0.82354 0.86166 0.88177 0.88876 0.89703 0.90045 0.90995 0.92429 0.95132 0.97284 0.97770 1.00658 1.02732 1.03933 1.07839 1.09344 1.12843 1.15446 1.17308 1.20898 1.24580 1.26014 1.28785 1.31525 1.38174 1.43043 1.45948 1.47927 1.50903 1.55094 1.74803 22.23738 22.25161 22.51285 22.52199 22.53364 22.54749 22.59840 22.60718 22.64571 22.68525 22.73985 22.74895 31.34131 31.36592 31.49702 31.54942 41.45489 41.56131 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.217402 -0.217453 -0.392663 -0.163997 0.020990 -0.006161 0.170982 0.379392 0.472809 -0.320865 -0.262468 -0.340225 -0.340443 -0.402973 -0.356741 -0.186836 -0.189179 -0.252541 0.258587 0.267716 0.287547 0.284866 0.227773 0.265369 0.232468 0.233051 0.312384 0.236013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C C C C C C C -0.217402 -0.217453 -0.080279 -0.163997 0.020990 -0.006161 0.170982 0.379392 0.472809 -0.062279 0.005248 -0.052678 -0.055577 -0.175200 -0.091372 0.045632 0.043872 -0.016528 0.00000 3.37430759e+00 -6.91910554e-01 -4.74741771e-03 4.89212943e+02 3.74327115e+00 1.72802296e+02 -2.72218967e-01 -1.00912027e-01 6.19501069e+01 -4.3846 0.0004 0.0007 0.0010 3.7909 4.6157 21.2707 34.0453 43.8622 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 20.9460 34.0276 43.8605 70.5222 82.8507 150.4732 173.8872 202.2495 210.7679 250.5455 259.6776 342.6800 386.6993 403.9114 405.1066 415.2072 506.0378 506.6354 513.9377 542.5633 610.1580 616.7185 639.9358 666.5080 667.2845 690.8719 741.6791 748.2326 766.1174 767.6237 813.2004 836.9306 846.8047 878.1334 910.5885 915.5750 972.7460 984.4088 992.6652 994.2727 994.3367 1000.7558 1021.7100 1082.4720 1092.9358 1105.6202 1159.2601 1170.9603 1174.1055 1182.4830 1210.6582 1223.1396 1264.5416 1288.6274 1323.2395 1336.7576 1354.4965 1389.5966 1400.8832 1430.7227 1439.9026 1469.6375 1479.8860 1508.3028 1580.5073 1598.5666 1603.8827 1611.4706 3123.5284 3138.6956 3150.8624 3164.5116 3167.3528 3169.4936 3184.0705 3186.1723 3189.5966 3376.1706 4.3858 5.8765 6.6332 7.1462 6.4832 6.5945 6.5877 4.7247 7.8963 6.7825 5.0354 6.5297 7.3992 2.8786 7.1354 3.0350 7.4587 3.0517 3.3319 6.8058 6.5891 6.8707 7.1334 4.6668 7.8035 1.8611 1.8102 2.5164 1.6573 8.7254 6.4404 1.2567 1.2441 1.6791 1.4362 4.4999 1.3681 6.1199 1.3323 1.3196 2.8804 1.3450 2.1061 1.6410 3.2508 1.2679 1.4128 3.2692 1.0589 1.1513 6.0604 3.9850 2.1931 1.3465 1.4919 5.6866 8.3917 8.4893 8.0669 4.4231 2.2593 2.4238 2.0977 2.2709 7.8517 5.8229 6.4601 6.1107 1.0883 1.0871 1.0932 1.0894 1.0881 1.0982 1.0970 1.0962 1.0969 1.0743 0.0011 0.0040 0.0075 0.0209 0.0262 0.0880 0.1174 0.1139 0.2067 0.2508 0.2001 0.4518 0.6519 0.2767 0.6899 0.3083 1.1253 0.4615 0.5185 1.1804 1.4453 1.5397 1.7212 1.2215 2.0472 0.5234 0.5867 0.8301 0.5731 3.0292 2.5093 0.5186 0.5256 0.7629 0.7016 2.2225 0.7627 3.4942 0.7735 0.7686 1.6779 0.7937 1.2954 1.1329 2.2879 0.9131 1.1186 2.6411 0.8601 0.9485 5.2335 3.5126 2.0662 1.3174 1.5391 5.9870 9.0710 9.6582 9.3274 5.3345 2.7599 3.0844 2.7067 3.0438 11.5560 8.7670 9.7911 9.3494 6.2561 6.3100 6.3946 6.4275 6.4313 6.4998 6.5528 6.5566 6.5749 7.2151 0.1111 0.1993 0.3455 0.0025 1.3118 1.6006 0.2680 11.7798 1.3791 7.8374 2.0027 0.8343 7.3674 0.0025 0.6034 0.0016 1.6392 23.8398 1.6143 0.9563 12.1968 6.7685 26.5417 24.2973 2.1965 26.2016 47.7285 14.6439 119.1527 20.5776 11.4940 1.7640 0.2500 69.3503 13.0047 0.8193 0.0027 0.0385 0.9230 0.7988 0.0196 0.1154 3.6871 15.2189 38.7684 20.2310 233.4664 71.2092 0.0457 13.0590 771.6383 277.3073 193.8026 28.5236 32.9010 449.9323 103.8910 37.6209 32.9950 20.8873 38.4471 57.2164 15.3436 215.6032 24.9686 23.7378 138.3460 48.4002 9.4040 0.5461 21.4517 2.3077 1.5930 35.4021 4.8565 0.4805 1.3950 33.2217 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 -0.17 0.00 0.00 0.14 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