Gaussian 09 GINC-KIMIK2033 CBGUSER 000223782 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,12,13,9,10,11,14,15,8,6,7,16,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s6;s7;s8;s9;s10s12;s3s11;s4s8;s1s2s5;s1;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24483.inp" -scrdir="/scratch/" chk=000223782.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223782 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 17 17 17 16 17 16 7 14 5 15 16 25 7 8 9 10 11 15 12 18 13 19 14 20 13 21 22 23 24 26 27 28 1.3928 1.4547 1.2012 1.3925 1.3285 1.3663 1.3054 1.4176 1.0284 1.4252 1.4405 1.4289 1.4344 1.3782 1.4787 1.3728 1.0893 1.3706 1.0919 1.4317 1.0916 1.4263 1.0893 1.0899 1.0985 1.1003 1.0961 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 5 4 4 16 7 7 8 3 3 6 6 6 11 6 6 12 7 7 13 8 8 14 9 9 13 10 10 12 3 3 11 4 4 8 1 1 2 1 1 1 26 26 27 1 3 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 17 17 17 17 17 17 17 14 15 16 25 25 8 9 9 6 10 10 11 15 15 12 18 18 13 19 19 14 20 20 13 21 21 12 22 22 11 23 23 8 24 24 2 5 5 26 27 28 27 28 28 114.8786 118.2324 119.0518 117.1335 123.7325 119.0958 117.5399 118.3598 124.0983 122.3431 117.6569 119.9998 119.236 119.3991 121.356 120.6752 118.9647 120.3589 119.84 118.0528 122.1071 119.3517 121.3501 119.2953 120.6708 120.7643 118.5647 120.4516 120.8312 118.7171 123.2932 117.1444 119.5623 118.0499 126.6238 115.3262 124.385 104.7474 130.8654 102.0348 109.6108 109.7431 112.0569 112.0414 110.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 14 14 7 7 15 15 5 5 4 4 25 25 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 15 15 6 6 11 11 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 3 3 3 3 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 16 16 17 17 17 7 7 14 14 5 5 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 2 5 26 27 28 6 10 11 23 16 25 8 24 1 2 1 2 3 10 3 10 11 15 11 15 12 18 12 18 13 19 13 19 14 20 14 20 4 24 4 24 13 21 13 21 12 22 12 22 3 23 3 23 10 22 10 22 0.4958 -179.0104 -178.7855 62.2957 -59.8262 0.2521 -179.5775 -0.5156 179.5769 179.6471 1.9199 179.3561 -0.5216 -177.4966 3.0422 0.3403 -179.1209 0.302 -179.8722 -179.2004 0.6253 -0.6065 178.3227 178.8648 -2.206 -0.491 179.1296 -179.9583 -0.3376 179.4802 -0.382 -0.3536 179.7842 0.3771 -178.9952 -178.5304 2.0973 150.6146 -29.4939 -30.4796 149.4118 0.0789 179.9312 -179.5364 0.3159 -0.0685 -179.9387 179.788 -0.0823 0.2037 -179.891 179.5889 -0.5057 0.2091 -179.918 -179.6464 0.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 40293 LenC2= 6583 LenP2D= 21801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.23D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00963 0.01439 0.01466 0.01560 0.01657 0.01679 0.01707 0.01741 0.01785 0.01858 0.01931 0.01936 0.01964 0.02063 0.02065 0.02098 0.02167 0.02223 0.02280 0.02557 0.04382 0.06609 0.10131 0.10636 0.14435 0.15981 0.15990 0.16000 0.16000 0.16000 0.16004 0.16026 0.16057 0.16082 0.16514 0.21625 0.22001 0.22124 0.22419 0.22480 0.24221 0.24513 0.24604 0.24968 0.25050 0.25520 0.26107 0.29943 0.33277 0.33771 0.33860 0.34126 0.34234 0.34401 0.34598 0.34638 0.34841 0.34900 0.35075 0.36381 0.37970 0.38717 0.39143 0.40339 0.41338 0.41803 0.42859 0.43036 0.44876 0.47524 0.48496 0.48775 0.51319 0.54453 0.56663 0.66104 0.96202 RFO step: Lambda=-5.36180477D-07. 1 2 3 0.00144416 0.00000264 0.00000000 0.00000132 0.00000069 0.00000069 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 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 2.66039 2.79386 2.35201 2.62592 2.55252 2.59550 2.49329 2.64592 1.94799 2.74789 2.74047 2.71087 2.70750 2.66203 2.77644 2.64033 2.06929 2.63604 2.06771 2.68728 2.06625 2.70331 2.07044 2.06976 2.07163 2.08820 2.07657 2.08431 2.08419 1.99946 2.04450 2.05299 2.09546 2.14308 2.04464 2.04864 2.06064 2.17391 2.15149 2.04338 2.08832 2.06087 2.12161 2.10070 2.11229 2.10191 2.06898 2.10693 2.04347 2.13278 2.09505 2.08300 2.10513 2.10538 2.09089 2.08691 2.09281 2.10012 2.09025 2.16583 2.02447 2.09288 2.09220 2.12170 2.06928 2.19317 1.85495 2.23506 1.82868 1.92517 1.92560 1.93822 1.93876 1.90661 0.00110 -3.14110 -3.13022 1.06583 -1.04222 -0.00036 3.14099 0.00036 -3.14144 -3.14071 0.00113 -3.13848 -0.00062 -3.14106 -0.00008 0.00031 3.14128 0.00015 -3.14120 3.14121 -0.00014 0.00009 -3.14065 -3.14093 0.00151 -0.00001 -3.14104 3.14100 -0.00003 -3.14110 0.00031 0.00026 -3.14151 -0.00010 3.14159 3.14065 -0.00085 -3.13591 0.00930 0.00656 -3.13142 0.00006 3.14134 3.14110 -0.00080 -0.00021 3.14116 3.14157 -0.00025 -0.00013 -3.14152 3.14137 -0.00002 0.00006 -3.14132 -3.14123 0.00058 0.00011 -0.00001 0.00032 0.00013 -0.00005 -0.00016 -0.00010 -0.00011 0.00006 -0.00001 -0.00003 -0.00005 -0.00008 0.00004 0.00002 0.00010 -0.00001 0.00010 0.00001 0.00005 -0.00001 -0.00007 0.00001 0.00000 0.00001 0.00005 0.00001 0.00002 0.00002 -0.00008 -0.00003 -0.00021 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00004 -0.00005 0.00001 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00018 -0.00004 0.00009 0.00004 0.00009 -0.00019 0.00003 0.00007 -0.00004 -0.00007 -0.00003 0.00009 -0.00015 0.00003 -0.00001 0.00001 0.00000 -0.00012 0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 -0.00002 -0.00016 0.00008 -0.00011 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00004 -0.00006 0.00003 0.00004 -0.00007 0.00002 -0.00009 0.00007 -0.00001 -0.00008 0.00009 0.00000 -0.00009 0.00009 0.00001 -0.00008 0.00007 0.00004 -0.00014 0.00010 -0.00012 0.00006 0.00005 -0.00010 -0.00004 -0.00004 0.00007 0.00008 0.00002 -0.00018 0.00032 0.00018 0.00017 0.00020 0.00003 0.00007 -0.00039 -0.00020 0.00018 0.00009 -0.00163 0.00041 -0.00018 0.00034 -0.00009 0.00043 0.00039 0.00035 0.00048 0.00044 -0.00045 -0.00075 -0.00055 -0.00085 -0.00034 -0.00071 -0.00024 -0.00061 -0.00025 -0.00012 -0.00021 -0.00008 0.00012 0.00002 0.00042 0.00032 -0.00009 -0.00207 -0.00040 -0.00238 0.00001 -0.00005 0.00037 0.00031 -0.00012 -0.00002 -0.00026 -0.00016 0.00032 0.00012 0.00043 0.00023 0.00022 0.00012 0.00029 0.00019 0.00029 0.00000 0.00015 0.00031 -0.00016 -0.00027 -0.00020 -0.00007 0.00010 -0.00011 -0.00005 -0.00008 -0.00018 -0.00001 0.00022 0.00018 -0.00001 0.00019 0.00003 0.00022 -0.00004 -0.00011 0.00004 -0.00001 0.00003 0.00014 0.00004 0.00006 0.00007 -0.00015 -0.00011 -0.00057 0.00012 0.00011 -0.00023 0.00014 0.00014 -0.00027 -0.00005 0.00002 0.00002 -0.00004 0.00010 -0.00006 -0.00015 -0.00011 0.00026 -0.00004 -0.00013 0.00017 -0.00007 0.00016 -0.00009 0.00004 0.00007 -0.00011 -0.00001 0.00010 -0.00009 0.00013 0.00019 -0.00031 0.00005 -0.00012 0.00007 0.00019 -0.00017 -0.00002 0.00033 0.00030 0.00023 -0.00026 -0.00031 -0.00025 -0.00004 -0.00014 -0.00097 -0.00101 -0.00104 -0.00009 -0.00006 0.00057 0.00020 -0.00009 0.00009 -0.00011 0.00070 0.00032 0.00021 0.00015 0.00004 -0.00057 -0.00060 -0.00072 -0.00075 0.00076 0.00069 0.00092 0.00085 0.00060 0.00077 0.00044 0.00061 0.00032 0.00012 0.00035 0.00015 -0.00034 -0.00002 -0.00027 0.00005 -0.00029 -0.00108 -0.00036 -0.00115 -0.00006 0.00015 -0.00022 -0.00001 0.00021 0.00023 0.00042 0.00045 -0.00036 0.00003 -0.00069 -0.00030 -0.00037 -0.00039 -0.00057 -0.00059 0.00026 0.00001 0.00033 0.00027 -0.00007 -0.00024 -0.00011 -0.00026 0.00013 -0.00004 -0.00009 -0.00015 -0.00021 0.00008 0.00006 0.00020 -0.00002 0.00020 0.00003 0.00010 -0.00004 -0.00019 0.00003 -0.00002 0.00003 0.00014 0.00004 0.00005 0.00006 -0.00024 -0.00013 -0.00073 0.00020 0.00000 -0.00020 0.00013 0.00014 -0.00027 -0.00004 0.00005 -0.00002 -0.00005 0.00014 -0.00008 -0.00013 -0.00007 0.00020 -0.00001 -0.00009 0.00010 -0.00005 0.00007 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00013 0.00011 -0.00024 0.00010 -0.00026 0.00017 0.00008 -0.00011 0.00003 0.00023 0.00026 0.00019 -0.00019 -0.00023 -0.00023 -0.00022 0.00017 -0.00080 -0.00084 -0.00084 -0.00006 0.00001 0.00017 -0.00001 0.00009 0.00018 -0.00175 0.00111 0.00014 0.00055 0.00006 0.00047 -0.00018 -0.00025 -0.00024 -0.00031 0.00031 -0.00006 0.00037 0.00000 0.00026 0.00006 0.00020 0.00000 0.00007 0.00000 0.00014 0.00006 -0.00022 0.00001 0.00015 0.00037 -0.00038 -0.00316 -0.00076 -0.00353 -0.00004 0.00010 0.00016 0.00030 0.00009 0.00021 0.00017 0.00029 -0.00003 0.00015 -0.00026 -0.00007 -0.00014 -0.00026 -0.00028 -0.00040 2.66065 2.79387 2.35234 2.62619 2.55245 2.59527 2.49318 2.64566 1.94813 2.74785 2.74038 2.71072 2.70728 2.66211 2.77650 2.64053 2.06927 2.63624 2.06773 2.68739 2.06622 2.70312 2.07046 2.06975 2.07166 2.08834 2.07660 2.08435 2.08424 1.99922 2.04437 2.05226 2.09567 2.14308 2.04444 2.04877 2.06078 2.17364 2.15145 2.04343 2.08830 2.06082 2.12175 2.10062 2.11216 2.10184 2.06918 2.10692 2.04339 2.13288 2.09500 2.08307 2.10512 2.10541 2.09089 2.08688 2.09281 2.10014 2.09024 2.16596 2.02458 2.09264 2.09230 2.12144 2.06945 2.19324 1.85485 2.23509 1.82892 1.92543 1.92579 1.93803 1.93854 1.90637 0.00088 -3.14092 -3.13102 1.06499 -1.04306 -0.00042 3.14100 0.00053 -3.14144 -3.14061 0.00131 -3.14023 0.00050 -3.14091 0.00047 0.00037 -3.14144 -0.00003 -3.14145 3.14097 -0.00045 0.00040 -3.14071 -3.14056 0.00152 0.00025 -3.14098 3.14120 -0.00003 -3.14103 0.00031 0.00039 -3.14145 -0.00032 -3.14159 3.14080 -0.00048 -3.13629 0.00614 0.00579 -3.13496 0.00002 3.14144 3.14126 -0.00051 -0.00012 3.14137 -3.14145 0.00004 -0.00016 -3.14136 3.14111 -0.00009 -0.00009 -3.14158 -3.14151 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000050 0.006413 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.041078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 17 17 17 16 17 16 7 14 5 15 16 25 7 8 9 10 11 15 12 18 13 19 14 20 13 21 22 23 24 26 27 28 1.4078 1.4784 1.2446 1.3896 1.3507 1.3735 1.3194 1.4002 1.0308 1.4541 1.4502 1.4345 1.4327 1.4087 1.4692 1.3972 1.095 1.3949 1.0942 1.422 1.0934 1.4305 1.0956 1.0953 1.0963 1.105 1.0989 1.103 1.1029 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 7 5 4 4 16 7 7 8 3 3 6 6 6 11 6 6 12 7 7 13 8 8 14 9 9 13 10 10 12 3 3 11 4 4 8 1 1 2 1 1 1 26 26 27 1 3 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 17 17 17 17 17 17 17 14 15 16 25 25 8 9 9 6 10 10 11 15 15 12 18 18 13 19 19 14 20 20 13 21 21 12 22 22 11 23 23 8 24 24 2 5 5 26 27 28 27 28 28 114.5608 117.141 117.6275 120.0613 122.7896 117.1491 117.3783 118.0659 124.5557 123.2712 117.0771 119.6518 118.0793 121.5594 120.3613 121.0254 120.4306 118.544 120.7182 117.0824 122.1994 120.0373 119.3474 120.6153 120.6295 119.7993 119.5712 119.9092 120.3282 119.7626 124.093 115.9937 119.9134 119.8742 121.5647 118.5608 125.6593 106.2811 128.0597 104.7757 110.304 110.3289 111.0518 111.083 109.2405 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 17 17 16 16 16 14 14 7 7 15 15 5 5 4 4 25 25 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 15 15 6 6 11 11 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 1 1 1 1 1 3 3 3 3 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 16 16 17 17 17 7 7 14 14 5 5 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 2 5 26 27 28 6 10 11 23 16 25 8 24 1 2 1 2 3 10 3 10 11 15 11 15 12 18 12 18 13 19 13 19 14 20 14 20 4 24 4 24 13 21 13 21 12 22 12 22 3 23 3 23 10 22 10 0.0629 -179.9715 -179.3486 61.0674 -59.7151 -0.0209 179.9655 0.0204 -179.991 -179.9492 0.0647 -179.8219 -0.0354 -179.9692 -0.0048 0.0176 -180.0179 0.0086 -179.9774 179.9778 -0.0082 0.0049 -179.9463 -179.9622 0.0867 -0.0007 -179.9684 179.9661 -0.0016 -179.972 0.0178 0.0148 -179.9954 -0.0056 -180.0003 179.9461 -0.0486 -179.6744 0.5328 0.3756 -179.4173 0.0033 179.9857 179.9716 -0.046 -0.0123 179.9752 -180.0015 -0.014 -0.0075 -179.9957 179.9871 -0.0011 0.0032 -179.9844 -179.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,9,10,11,14,15,8,6,7,16,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s6;s7;s8;s9;s10s12;s3s11;s4s8;s1s2s5;s1;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296206 0.000000 8.576238 7.385458 0.000000 3.507493 2.843828 5.072258 0.000000 2.225932 2.383380 6.412375 1.366290 0.000000 6.992368 6.379824 2.468537 3.641507 4.785422 0.000000 8.261126 7.400366 1.392536 4.806146 6.051978 1.425155 0.000000 5.865566 5.069282 2.837992 2.388776 3.653103 1.440523 2.450433 0.000000 7.141406 6.946577 3.746992 4.178509 5.042795 1.428932 2.451034 2.534739 0.000000 9.450201 8.722017 2.418899 6.078595 7.253399 2.476465 1.434418 3.772962 2.821186 0.000000 6.304998 5.052570 2.429576 2.875784 4.219455 2.431865 2.773307 1.378229 3.766672 4.207515 0.000000 8.442411 8.286255 4.198860 5.543194 6.386938 2.434740 2.807231 3.776116 1.372798 2.427819 4.865150 0.000000 9.521364 9.096468 3.674300 6.371273 7.385666 2.829350 2.427472 4.268214 2.432364 1.370606 5.045583 1.426275 0.000000 7.718890 6.346217 1.328469 4.286941 5.641144 2.783615 2.335425 2.425667 4.209312 3.630016 1.431739 4.995475 4.761288 0.000000 4.525455 4.146649 4.316458 1.305419 2.302842 2.520537 3.807080 1.478735 2.969738 4.996338 2.491419 4.342129 5.198625 3.797659 0.000000 1.392848 1.201173 7.354410 2.375478 1.417574 5.989847 7.164348 4.760983 6.354486 8.423572 5.044754 7.695710 8.642862 6.434709 3.574654 0.000000 1.454673 2.703229 9.753226 4.753031 3.582596 8.323306 9.540982 7.141338 8.535562 10.765539 7.429347 9.837646 10.888439 8.810539 5.875983 2.400183 0.000000 6.364197 6.465891 4.635507 3.771688 4.384866 2.176226 3.435993 2.774414 1.089291 3.910439 4.138968 2.140725 3.423691 4.875529 2.622155 5.732954 7.780269 0.000000 10.397421 9.525824 2.608296 6.966571 8.195537 3.450878 2.173216 4.622746 3.912737 1.091874 4.806692 3.433748 2.159068 3.932904 5.942947 9.314124 11.681651 5.001991 0.000000 5.778197 4.309731 3.393706 2.639873 3.883716 3.437092 3.863528 2.157924 4.682914 5.297193 1.091622 5.864673 6.124182 2.184266 2.735955 4.465533 6.779530 4.886101 5.866114 0.000000 8.784902 8.871804 5.287393 6.181596 6.856341 3.428930 3.896245 4.674625 2.145004 3.398694 5.852669 1.089324 2.169485 6.068547 5.001584 8.182033 10.188450 2.480550 4.317952 6.810711 0.000000 10.523934 10.154416 4.560810 7.436686 8.416541 3.918797 3.426059 5.358020 3.404216 2.144200 6.111322 2.171615 1.089885 5.732884 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22.68134 22.68561 22.75111 22.79077 31.40271 31.50740 31.54894 41.49845 41.51251 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81084 -18.76856 -14.07978 -14.06067 -13.99536 -10.06034 -9.95568 -9.95453 -9.94280 -9.93618 -9.93573 -9.92799 -9.91615 -9.91527 -9.91248 -9.91219 -9.90814 -1.04476 -0.96165 -0.95708 -0.87156 -0.80556 -0.78419 -0.74413 -0.69017 -0.68430 -0.67078 -0.61646 -0.58158 -0.57605 -0.56510 -0.54361 -0.50363 -0.49292 -0.47726 -0.46593 -0.45033 -0.44914 -0.41461 -0.40968 -0.40115 -0.39675 -0.39347 -0.38999 -0.37717 -0.37033 -0.36546 -0.35134 -0.32539 -0.32049 -0.31366 -0.31270 -0.28838 -0.26675 -0.25188 -0.25035 -0.23580 -0.23410 -0.20793 -0.20016 -0.09992 -0.05923 -0.05055 -0.01286 -0.00159 0.03284 0.04155 0.05382 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85939 0.94696 0.87521 0.98396 1.19135 1.26742 0.16627 0.40586 0.47225 1.13246 0.85921 0.97837 0.81985 1.27723 1.07750 1.05697 0.40461 0.24484 0.33610 1.15975 0.83029 0.88868 0.74762 1.11612 0.98111 0.82962 0.17581 0.00634 0.27966 1.15988 0.83012 0.90445 0.75358 0.87384 1.07618 0.92534 -0.06282 0.22478 0.25348 1.15915 0.83115 0.83208 0.71808 0.92456 1.01964 1.15603 0.11548 0.23820 0.40451 1.17430 0.81375 0.75226 0.45610 0.91720 0.92652 0.78508 -0.14475 -0.14609 0.20805 1.17436 0.81382 0.76346 0.40181 0.93657 0.86652 0.78493 0.00980 0.08863 0.21511 1.17435 0.81386 0.76107 0.38371 0.90564 0.93737 0.76966 -0.14997 -0.13353 0.19869 1.17433 0.81398 0.75166 0.53309 0.94401 0.91794 0.77506 0.13462 0.06880 0.24842 1.17439 0.81399 0.75782 0.52928 0.92730 0.94228 0.74891 0.16203 0.03105 0.22127 1.17435 0.81398 0.75316 0.55735 0.94338 0.92895 0.75768 0.14017 0.00485 0.22119 1.17438 0.81409 0.75493 0.52916 0.91799 0.94659 0.75621 -0.02144 0.15660 0.23196 1.17439 0.81412 0.75611 0.52487 0.93057 0.93363 0.75768 0.10039 -0.01259 0.23929 1.17441 0.81413 0.76924 0.50217 0.88222 0.95964 0.74728 0.15014 0.16649 0.22046 1.17430 0.81409 0.75929 0.52578 0.88124 0.91234 0.82737 0.03728 0.23693 0.22069 1.17445 0.81440 0.80405 0.09246 0.84305 0.84665 0.80991 0.07140 0.09469 0.13290 1.17434 0.81433 0.75444 0.66348 0.70225 0.97281 0.97000 0.07059 0.18659 0.18954 0.52053 0.26322 0.51259 0.22206 0.51104 0.22419 0.51872 0.24898 0.51805 0.24593 0.51575 0.24397 0.51517 0.27047 0.48614 0.19992 0.51470 0.25283 0.51379 0.24431 0.51335 0.24316 2.3858 4.5159 -1.7708 5.4056 -82.5224 -92.9659 -101.2098 0.5456 -4.1604 1.2082 9.7103 -0.7332 -8.9771 0.5456 -4.1604 1.2082 117.2723 -0.2132 2.9446 -16.2056 73.8049 2.5704 6.7806 -2.5552 -6.2228 4.4026 -5555.1831 -1002.3008 -160.3938 13.4547 -27.9943 -25.2409 11.6352 22.7179 8.4162 -1404.4504 -1235.8735 -228.7646 60.1301 -15.6950 23.0198 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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,9,10,11,14,15,8,6,7,16,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s6;s7;s8;s9;s10s12;s3s11;s4s8;s1s2s5;s1;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360934 0.000000 8.674013 7.508284 0.000000 3.551991 2.863085 5.122034 0.000000 2.246691 2.378701 6.462406 1.373482 0.000000 7.083712 6.554938 2.502482 3.740181 4.851723 0.000000 8.371189 7.576055 1.389579 4.895711 6.124570 1.454119 0.000000 5.908986 5.151268 2.886087 2.414650 3.664759 1.450194 2.481331 0.000000 7.282584 7.209478 3.775380 4.351762 5.172293 1.434531 2.476932 2.553609 0.000000 9.579392 8.942814 2.407524 6.192744 7.345335 2.495723 1.432745 3.797818 2.837941 0.000000 6.347693 5.059239 2.449506 2.839342 4.212718 2.451649 2.782370 1.408684 3.800559 4.214880 0.000000 8.625851 8.606363 4.227980 5.747402 6.552022 2.464993 2.840115 3.818896 1.397202 2.445867 4.913529 0.000000 9.694563 9.394103 3.694962 6.547361 7.529339 2.865418 2.457726 4.313750 2.456672 1.394933 5.085847 1.430529 0.000000 7.763936 6.369379 1.350734 4.260941 5.634102 2.803525 2.338348 2.451957 4.233706 3.633680 1.422050 5.031906 4.794659 0.000000 4.540772 4.176460 4.354894 1.319393 2.303894 2.547939 3.848041 1.469226 3.033658 5.041615 2.497049 4.430155 5.276510 3.800199 0.000000 1.407816 1.244632 7.460408 2.402822 1.400159 6.113696 7.298500 4.817461 6.544136 8.586172 5.070839 7.931584 8.862465 6.469691 3.589765 0.000000 1.478447 2.768075 9.888914 4.811346 3.613957 8.462037 9.698239 7.218609 8.734471 10.952205 7.491722 10.088239 11.128600 8.880605 5.914755 2.428588 0.000000 6.539811 6.778875 4.690285 4.005528 4.567225 2.201863 3.479567 2.822822 1.095023 3.932508 4.212398 2.147880 3.439084 4.931157 2.730162 5.966559 8.013207 0.000000 10.515968 9.723373 2.576879 7.057772 8.271178 3.468754 2.162739 4.643129 3.931567 1.094183 4.800044 3.454586 2.183969 3.923080 5.978798 9.460587 11.856358 5.026353 0.000000 5.767320 4.191786 3.424579 2.502286 3.812397 3.447676 3.875171 2.165579 4.707043 5.307332 1.093414 5.907580 6.163250 2.191233 2.705549 4.409174 6.775962 4.948943 5.865037 0.000000 8.974869 9.217187 5.323248 6.398115 7.032016 3.455548 3.935712 4.711116 2.161964 3.433108 5.901462 1.095628 2.189470 6.108270 5.086323 8.431035 10.452210 2.464953 4.359330 6.851601 0.000000 10.721341 10.481256 4.571744 7.629469 8.580510 3.960593 3.452742 5.409011 3.442485 2.165278 6.151355 2.191254 1.095272 5.761562 6.348274 9.926874 12.166632 4.330927 2.531124 7.235227 2.514928 0.000000 8.290760 6.641891 2.079473 4.917472 6.275849 3.899694 3.318684 3.443440 5.328982 4.485869 2.186060 6.088729 5.740722 1.096258 4.680694 6.934320 9.287548 6.018944 4.567997 2.525605 7.173290 6.648163 0.000000 4.597133 4.781150 4.995087 2.118550 2.549655 2.769277 4.209801 2.220834 2.687059 5.183211 3.481428 4.033986 5.119684 4.670492 1.105027 3.947862 6.054945 2.019718 6.212210 3.801965 4.483363 6.128884 5.630500 0.000000 2.306436 3.249258 6.908533 2.117210 1.030834 4.993288 6.372731 4.027778 5.020845 7.468463 4.841862 6.340101 7.459930 6.238212 2.561477 2.083331 3.783977 4.237268 8.461864 4.618389 6.668475 8.462988 6.987020 2.340329 0.000000 2.054751 3.833568 10.718693 5.599011 4.300452 9.123457 10.423896 7.963681 9.247631 11.618616 8.367139 10.559149 11.683175 9.775158 6.587085 3.314071 1.098872 8.436095 12.565319 7.720678 10.821414 12.689764 10.244274 6.564593 4.226800 0.000000 2.129328 2.761241 10.008007 5.049723 3.979508 8.724828 9.903203 7.437515 9.085637 11.189748 7.594401 10.450540 11.436254 8.947687 6.210452 2.722617 1.102968 8.420075 12.058169 6.815856 10.863420 12.486441 9.282371 6.448276 4.280726 1.815159 0.000000 2.129591 2.742602 9.994648 5.041118 3.974435 8.719721 9.895069 7.428684 9.086774 11.184310 7.578705 10.453290 11.435645 8.930803 6.204875 2.712967 1.102904 8.424788 12.050746 6.795900 10.869898 12.487126 9.261595 6.446641 4.281124 1.815445 1.798519 0.000000 1.2850892 0.1768131 0.1555844 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= 185 185 186 186 186 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 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= 40293 LenC2= 6554 LenP2D= 21656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.57D-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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.280108179035 -777.177998529679 0.102109649356 -777.472359431529 -0.294360901850 -777.500464503522 -0.028105071993 -777.544256623404 -0.043792119882 -777.548783860441 -0.004527237037 -777.549058625626 -0.000274765186 -777.549098868824 -0.000040243198 -777.549111443556 -0.000012574732 -777.549173082790 -0.000061639234 -777.549172963418 0.000000119372 -777.549173372813 -0.000000409395 -777.549173425452 -0.000000052638 -777.549173447370 -0.000000021919 -777.549173448997 -0.000000001627 -777.549173449046 -0.000000000049 -777.549173449048 -0.000000000002 -777.549173449054 -0.000000000006 -777.549173449 18 7.745570705335e+02 -3.945762649351e+03 1.327669574866e+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= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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. 9.38662040e-01 1.77667695e+00 -6.96672096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 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 1 -0.005413695 0.012089385 -0.006405937 0.001975829 -0.058851974 0.029107150 -0.018637154 0.003520150 0.002585166 0.003052374 -0.001440632 -0.001755790 0.007016157 -0.011769576 0.007023574 0.004164501 0.003861031 -0.002452393 -0.011714941 -0.011533628 0.001581085 0.007891823 0.021921002 -0.003845479 0.016286026 -0.006111967 -0.002964147 0.002911770 -0.020110376 0.000013755 -0.002328024 -0.023361202 0.003406290 -0.013850408 0.009560032 0.001918148 -0.004381967 0.018638152 0.000264459 0.014853029 -0.004606437 -0.001156333 -0.015676289 -0.005821762 0.002917560 -0.013979847 0.060760482 -0.032407135 0.002799062 0.007087216 -0.002658927 0.001697930 0.004260149 0.000673882 -0.000164799 -0.002040384 0.000132731 0.002067749 0.001442997 -0.000960405 0.000821689 0.004395431 -0.000169330 -0.003790281 0.001007015 0.000580583 -0.000825026 0.001067555 -0.000200499 0.007333680 0.003956969 -0.000866338 0.002256536 0.000194683 0.000073808 0.007214737 -0.001493495 0.001607920 0.004666778 -0.004508950 -0.000471834 0.003752756 -0.002111866 0.004428436 0.060760482 0.012806062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.559481563412 -777.559839808913 -0.000358245501 -777.559841444881 -0.000001635967 -777.559841939260 -0.000000494379 -777.559940146966 -0.000098207706 -777.559940252987 -0.000000106021 -777.559940246032 0.000000006956 -777.559940394844 -0.000000148812 -777.559940397888 -0.000000003044 -777.559940398070 -0.000000000182 -777.559940398108 -0.000000000038 -777.559940398118 -0.000000000010 -777.559940398 12 7.739379649161e+02 -3.924014708484e+03 1.317138035972e+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= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817535 -18.764794 -14.085725 -14.064943 -13.999672 -10.061990 -9.961042 -9.960156 -9.946899 -9.943144 -9.938118 -9.935314 -9.921497 -9.920492 -9.917739 -9.915184 -9.911762 -1.028219 -0.958694 -0.942152 -0.867828 -0.807845 -0.779339 -0.743718 -0.688885 -0.681890 -0.667844 -0.620636 -0.580528 -0.577853 -0.565799 -0.544159 -0.502917 -0.492069 -0.478145 -0.463763 -0.448578 -0.442783 -0.413803 -0.408805 -0.400629 -0.397263 -0.391519 -0.387631 -0.375955 -0.373229 -0.366135 -0.347666 -0.325351 -0.322210 -0.313931 -0.310461 -0.291996 -0.265034 -0.254401 -0.243530 -0.236707 -0.236067 -0.205912 -0.205202 -0.111192 -0.062717 -0.053673 -0.018081 -0.002536 0.024493 0.041673 0.042438 0.072928 0.091206 0.099228 0.111164 0.127511 0.128499 0.128642 0.133021 0.144401 0.156806 0.165556 0.167458 0.171517 0.182037 0.199878 0.209695 0.216360 0.217138 0.219656 0.232953 0.238391 0.244929 0.254179 0.263171 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15.953851 15.954283 15.954974 15.953219 15.954240 15.955760 15.955766 15.953320 15.954165 2.384233 2.224463 2.742832 1.801571 1.962049 1.584092 1.707795 1.680758 1.659809 1.734939 1.731347 1.535241 1.586433 1.637497 1.624792 1.560549 1.540245 1.557684 1.404351 1.235425 1.354938 1.592216 1.775905 1.245426 1.486209 1.518230 1.699325 1.036653 1.445268 1.355236 1.458996 2.085469 1.435173 1.514687 1.085067 1.377154 2.304280 1.879197 2.473910 1.217390 1.444811 1.888973 1.565674 1.736803 1.520363 1.492180 2.272599 1.882936 2.154453 1.633717 1.395428 1.426906 1.466867 1.855486 1.707804 1.239260 1.697359 1.805558 1.764492 1.192039 1.432933 1.097834 1.415743 1.408490 1.520402 1.410103 1.709895 1.140139 1.337776 1.730950 1.300095 1.420591 1.306849 1.433298 1.324880 2.022681 1.330915 2.229356 1.309971 1.748934 1.295294 1.931326 1.748692 1.749536 1.380505 1.873841 1.734729 1.426658 2.396011 1.666245 1.577704 1.469120 2.108305 2.011872 1.537465 2.120328 1.517773 2.199234 2.280238 2.225418 2.497399 1.589734 2.787930 2.096841 1.609659 3.213643 2.018169 1.987608 2.567196 2.031510 2.455471 2.125916 2.588144 2.382366 2.665047 3.057306 2.489650 2.370770 2.016386 2.597194 2.644004 2.562722 2.349671 2.428695 2.052008 2.681742 2.777119 2.572572 2.737934 2.965716 2.824288 2.554570 2.844035 2.923838 2.884082 2.868047 2.728740 2.806066 2.916359 2.506070 2.586802 2.580216 2.697092 2.668036 2.939834 2.755835 2.950241 2.629990 2.971427 2.889661 3.540437 2.837541 3.151993 3.579163 3.277812 3.868261 5.069167 5.293615 57.414022 57.396771 57.407762 57.391224 57.408048 57.401850 57.405213 57.401703 57.399441 57.398975 57.392517 57.379207 80.092389 80.047634 80.068059 105.847448 105.846187 7.739379649161D+02 PT1599.100S Sun Dec 3 04:34:19 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 O O 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 H -0.300995 -0.187135 -0.014993 0.061172 -0.398878 0.257599 -0.055011 0.339148 -0.361911 -0.308320 -0.295061 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85936 0.94890 0.88623 0.97543 1.15701 1.28894 0.18096 0.38807 0.49094 1.13255 0.85914 0.98055 0.84174 1.28169 1.04252 1.05240 0.42274 0.22547 0.38586 1.15981 0.83023 0.89185 0.76530 1.10437 0.98183 0.82095 0.17057 0.02003 0.28279 1.15989 0.83009 0.90226 0.77351 0.86894 1.14047 0.85349 -0.05388 0.22519 0.25912 1.15915 0.83114 0.83346 0.71082 0.92840 0.97387 1.19952 0.10811 0.18032 0.46111 1.17433 0.81377 0.75078 0.47766 0.91102 0.91952 0.77687 -0.15927 -0.16391 0.21888 1.17439 0.81383 0.76387 0.41066 0.93373 0.86541 0.77726 0.00475 0.08697 0.22072 1.17437 0.81389 0.75876 0.41295 0.90367 0.92942 0.76576 -0.16309 -0.15110 0.21513 1.17436 0.81402 0.75030 0.55176 0.93713 0.91330 0.76955 0.13348 0.06559 0.25404 1.17441 0.81401 0.75760 0.54342 0.92861 0.93567 0.74109 0.15135 0.03112 0.22577 1.17436 0.81399 0.75255 0.57092 0.95450 0.91885 0.74667 0.12805 0.01599 0.22264 1.17442 0.81411 0.75466 0.54026 0.91358 0.94057 0.74826 -0.02220 0.15010 0.24285 1.17442 0.81415 0.75585 0.53849 0.93262 0.92231 0.74952 0.09975 -0.00555 0.24500 1.17442 0.81412 0.76839 0.50670 0.87927 0.95993 0.74354 0.13896 0.16497 0.22581 1.17432 0.81408 0.76057 0.52999 0.88148 0.93055 0.79767 0.02624 0.21285 0.23760 1.17451 0.81444 0.80478 0.11062 0.83541 0.84844 0.78788 0.06784 0.07607 0.15718 1.17437 0.81435 0.75217 0.67078 0.68362 0.96198 0.98251 0.06651 0.18388 0.20385 0.51867 0.27132 0.51147 0.22478 0.50908 0.21301 0.51579 0.25513 0.51518 0.25098 0.51620 0.24187 0.51578 0.27965 0.48656 0.20191 0.51298 0.25284 0.51002 0.24486 0.50991 0.24451 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 C C C C C C C C C C C C H H H H H H H H H H H -0.308213 -0.224666 -0.027726 0.040914 -0.385911 0.280357 -0.051576 0.340239 -0.363542 -0.303036 -0.298524 -0.256610 -0.226562 -0.376116 -0.365356 0.322841 -0.494020 0.210013 0.263750 0.277907 0.229082 0.233835 0.241937 0.204570 0.311533 0.234180 0.245118 0.245582 0.00000 8.61024925e-01 1.99847357e+00 -9.07967235e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1885 5.0796 -0.2308 5.5358 -81.6338 -94.2250 -101.9856 2.5661 -0.1903 -0.5288 10.9810 -1.6102 -9.3708 2.5661 -0.1903 -0.5288 125.5443 8.2988 6.1409 -23.1493 84.2821 -3.1594 10.8584 -6.3440 0.9721 0.8388 -5629.7091 -1023.1490 -114.2713 87.4645 7.8521 23.0577 16.2412 20.9432 27.7599 -1490.6370 -1271.6383 -227.3945 7.8778 11.0891 23.0828 0 -777.5599404 7.037E-9 7.947E-5 8.1640689,-1.1971276,-6.9669413,1.9078438,-0.1414952,-0.3931789 C01 [X(C12H11N3O2)] 0.8610249 1.9984736 -0.0907967 @ 0.000048972 0.000146627 -0.000001351 0.000050811 -0.000318728 -0.000011555 0.000029062 -0.000163075 0.000009276 0.000053493 0.000023274 -0.000024163 -0.000086567 -0.000137467 -0.000031914 -0.000056652 -0.000020688 0.000003928 -0.000063288 0.000162958 -0.000004391 -0.000039601 0.000101672 -0.000042121 0.000148899 -0.000048687 -0.000018532 0.000078223 -0.000110231 0.000014548 0.000079113 -0.000047004 -0.000034142 -0.000151028 -0.000036926 0.000014446 0.000041380 0.000145307 -0.000024638 -0.000117134 0.000046728 0.000002799 0.000107812 -0.000036556 0.000195784 -0.000178018 0.000246386 0.000036880 -0.000120085 0.000013965 -0.000016931 0.000006905 -0.000017701 -0.000006223 0.000002911 -0.000019462 -0.000005399 -0.000014159 0.000001052 0.000012977 -0.000003212 0.000010336 -0.000017011 0.000005511 0.000001671 0.000011684 0.000028020 -0.000008313 0.000002759 0.000032385 0.000046546 -0.000072044 0.000019043 0.000057608 -0.000007061 0.000030531 -0.000006173 -0.000002221 0.000034038 -0.000022271 -0.000000142 0.000032637 -0.000010849 0.000014761 218.14729999999992 AuxInfo=1/0/N:17,12,13,9,10,11,14,15,8,6,7,16,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s6;s7;s8;s9;s10s12;s3s11;s4s8;s1s2s5;s1;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000223782 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,12,13,9,10,11,14,15,8,6,7,16,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s6;s7;s8;s9;s10s12;s3s11;s4s8;s1s2s5;s1;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7242.inp" -scrdir="/scratch/" chk=000223782-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223782 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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| 0.000320 0.000078 0.039652 0.009894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.352502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.3787491727 192 452 192 60 60 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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,9,10,11,14,15,8,6,7,16,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s6;s7;s8;s9;s10s12;s3s11;s4s8;s1s2s5;s1;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360935 0.000000 8.674012 7.508284 0.000000 3.551991 2.863086 5.122034 0.000000 2.246692 2.378702 6.462405 1.373482 0.000000 7.083712 6.554938 2.502482 3.740180 4.851723 0.000000 8.371189 7.576055 1.389578 4.895711 6.124570 1.454120 0.000000 5.908985 5.151269 2.886086 2.414650 3.664759 1.450194 2.481332 0.000000 7.282584 7.209479 3.775380 4.351762 5.172293 1.434531 2.476933 2.553610 0.000000 9.579391 8.942814 2.407524 6.192744 7.345335 2.495723 1.432745 3.797818 2.837941 0.000000 6.347693 5.059239 2.449506 2.839343 4.212718 2.451649 2.782370 1.408684 3.800560 4.214880 0.000000 8.625851 8.606364 4.227979 5.747402 6.552022 2.464993 2.840116 3.818897 1.397202 2.445866 4.913530 0.000000 9.694563 9.394103 3.694962 6.547361 7.529339 2.865418 2.457726 4.313751 2.456672 1.394933 5.085847 1.430529 0.000000 7.763936 6.369379 1.350733 4.260941 5.634102 2.803525 2.338348 2.451957 4.233706 3.633679 1.422050 5.031906 4.794659 0.000000 4.540772 4.176461 4.354894 1.319393 2.303894 2.547938 3.848042 1.469226 3.033658 5.041614 2.497050 4.430155 5.276510 3.800199 0.000000 1.407817 1.244632 7.460408 2.402822 1.400160 6.113696 7.298500 4.817460 6.544136 8.586172 5.070838 7.931585 8.862465 6.469691 3.589765 0.000000 1.478447 2.768075 9.888914 4.811346 3.613957 8.462037 9.698240 7.218609 8.734471 10.952205 7.491722 10.088239 11.128600 8.880605 5.914755 2.428588 0.000000 6.539811 6.778875 4.690285 4.005527 4.567224 2.201862 3.479568 2.822821 1.095023 3.932507 4.212398 2.147881 3.439085 4.931157 2.730161 5.966558 8.013206 0.000000 10.515968 9.723374 2.576879 7.057772 8.271178 3.468755 2.162739 4.643130 3.931567 1.094184 4.800044 3.454586 2.183969 3.923080 5.978798 9.460587 11.856358 5.026353 0.000000 5.767320 4.191786 3.424579 2.502286 3.812397 3.447677 3.875171 2.165580 4.707044 5.307332 1.093414 5.907581 6.163250 2.191234 2.705550 4.409173 6.775962 4.948943 5.865037 0.000000 8.974869 9.217187 5.323247 6.398115 7.032015 3.455547 3.935712 4.711116 2.161964 3.433107 5.901462 1.095627 2.189470 6.108269 5.086322 8.431035 10.452210 2.464954 4.359331 6.851601 0.000000 10.721341 10.481257 4.571744 7.629469 8.580509 3.960593 3.452742 5.409011 3.442484 2.165278 6.151355 2.191253 1.095272 5.761562 6.348274 9.926874 12.166632 4.330927 2.531125 7.235228 2.514927 0.000000 8.290760 6.641891 2.079474 4.917473 6.275849 3.899694 3.318684 3.443440 5.328982 4.485870 2.186060 6.088730 5.740722 1.096259 4.680695 6.934319 9.287547 6.018944 4.567997 2.525605 7.173289 6.648163 0.000000 4.597132 4.781150 4.995087 2.118550 2.549654 2.769277 4.209802 2.220835 2.687060 5.183211 3.481429 4.033987 5.119685 4.670492 1.105027 3.947861 6.054945 2.019718 6.212211 3.801966 4.483363 6.128884 5.630501 0.000000 2.306436 3.249258 6.908533 2.117209 1.030834 4.993288 6.372731 4.027778 5.020846 7.468463 4.841863 6.340102 7.459930 6.238212 2.561477 2.083331 3.783977 4.237267 8.461864 4.618389 6.668475 8.462987 6.987020 2.340329 0.000000 2.054750 3.833568 10.718693 5.599011 4.300452 9.123456 10.423896 7.963681 9.247631 11.618615 8.367139 10.559149 11.683175 9.775157 6.587084 3.314071 1.098872 8.436094 12.565319 7.720677 10.821414 12.689764 10.244274 6.564593 4.226799 0.000000 2.129328 2.761241 10.008007 5.049723 3.979508 8.724827 9.903203 7.437514 9.085637 11.189747 7.594401 10.450540 11.436254 8.947687 6.210452 2.722617 1.102968 8.420074 12.058169 6.815855 10.863420 12.486441 9.282371 6.448276 4.280726 1.815159 0.000000 2.129591 2.742602 9.994647 5.041118 3.974435 8.719720 9.895069 7.428684 9.086774 11.184309 7.578705 10.453291 11.435645 8.930803 6.204875 2.712967 1.102904 8.424787 12.050746 6.795899 10.869898 12.487126 9.261595 6.446640 4.281123 1.815445 1.798519 0.000000 C12H11N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,12,13,9,10,11,14,15,8,6,7,16,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:28OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s6;s7;s8;s9;s10s12;s3s11;s4s8;s1s2s5;s1;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2850891 0.1768131 0.1555844 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= 40293 LenC2= 6554 LenP2D= 21656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.57D-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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.287753412796 -777.108515229068 0.179238183728 -777.478133855731 -0.369618626663 -777.510883427610 -0.032749571879 -777.550480899655 -0.039597472044 -777.558840846587 -0.008359946932 -777.559683993237 -0.000843146650 -777.559787816448 -0.000103823211 -777.559806656790 -0.000018840342 -777.559932591144 -0.000125934354 -777.559931845413 0.000000745731 -777.559932892538 -0.000001047125 -777.559932898260 -0.000000005722 -777.559932938128 -0.000000039868 -777.559932940091 -0.000000001964 -777.559932940160 -0.000000000068 -777.559932940177 -0.000000000017 -777.559932940173 0.000000000004 -777.559932940 18 7.739380016954e+02 -3.924014759915e+03 1.317138076107e+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= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255573. 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= 9.10D-15 1.15D-09 XBig12= 1.01D+03 2.46D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 3.65D+02 3.63D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 1.42D+00 1.16D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 9.39D-04 3.00D-03. 70 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 2.25D-07 4.28D-05. 18 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 2.64D-11 4.40D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 3.14D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.459 9.905 179.232 -0.013 0.038 66.577 586.128 18.554 416.169 0.034 0.198 99.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1363.900S Sun Dec 3 04:40:15 2017 -18.81753 -18.76480 -14.08573 -14.06494 -13.99967 -10.06199 -9.96104 -9.96016 -9.94690 -9.94314 -9.93812 -9.93532 -9.92149 -9.92049 -9.91774 -9.91518 -9.91176 -1.02822 -0.95869 -0.94215 -0.86783 -0.80785 -0.77934 -0.74372 -0.68888 -0.68189 -0.66784 -0.62064 -0.58053 -0.57785 -0.56580 -0.54416 -0.50292 -0.49207 -0.47814 -0.46376 -0.44858 -0.44278 -0.41380 -0.40880 -0.40063 -0.39726 -0.39152 -0.38763 -0.37595 -0.37323 -0.36613 -0.34767 -0.32535 -0.32221 -0.31393 -0.31046 -0.29200 -0.26503 -0.25440 -0.24353 -0.23671 -0.23607 -0.20591 -0.20520 -0.11119 -0.06272 -0.05367 -0.01808 -0.00254 0.02449 0.04167 0.04244 0.07293 0.09121 0.09923 0.11117 0.12751 0.12850 0.12864 0.13302 0.14440 0.15681 0.16555 0.16746 0.17152 0.18204 0.19988 0.20969 0.21636 0.21714 0.21966 0.23295 0.23839 0.24493 0.25419 0.26318 0.27211 0.27515 0.27599 0.29006 0.29650 0.30062 0.30528 0.31264 0.32154 0.33586 0.33669 0.34137 0.34977 0.35550 0.36697 0.37092 0.37116 0.38063 0.38564 0.40244 0.40454 0.41620 0.41990 0.42364 0.43307 0.45154 0.46785 0.47064 0.48128 0.50405 0.51414 0.52496 0.55413 0.55728 0.56779 0.56860 0.58678 0.58992 0.59923 0.62051 0.62829 0.64605 0.66362 0.67009 0.68834 0.70309 0.70899 0.73206 0.75298 0.78168 0.80046 0.80354 0.80930 0.82330 0.84687 0.87766 0.91284 0.92765 0.93835 0.96208 0.96818 0.97945 0.99265 1.01535 1.03544 1.04904 1.06722 1.07489 1.11315 1.13303 1.16630 1.18242 1.19844 1.23284 1.25397 1.33786 1.36284 1.37944 1.47491 1.48802 1.53104 1.63280 1.67127 22.26396 22.32958 22.47328 22.49189 22.52936 22.56394 22.58465 22.62351 22.67156 22.68282 22.73720 22.77251 31.40305 31.51403 31.54638 41.48914 41.51295 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 C C C C C C C C C C C C H H H H H H H H H H H -0.308217 -0.224674 -0.027750 0.040913 -0.385911 0.280346 -0.051500 0.340233 -0.363560 -0.303051 -0.298537 -0.256615 -0.226550 -0.376113 -0.365356 0.322854 -0.494011 0.210019 0.263752 0.277901 0.229085 0.233826 0.241943 0.204567 0.311537 0.234181 0.245110 0.245581 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 O O N N N C C C C C C C C C C C C -0.308217 -0.224674 -0.027750 0.040913 -0.074374 0.280346 -0.051500 0.340233 -0.153541 -0.039300 -0.020637 -0.027531 0.007276 -0.134170 -0.160790 0.322854 0.230861 0.00000 8.31474013e-01 -2.01295352e+00 -1.23926240e-02 3.15458551e+02 9.90450406e+00 1.79232380e+02 -1.32349649e-02 3.75923262e-02 6.65769523e+01 -11.2054 0.0006 0.0006 0.0009 3.3260 5.7802 29.6302 43.4014 53.3215 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 29.6270 43.3996 53.3157 61.2025 93.3602 146.4412 159.4523 173.9320 191.6180 208.1221 224.5453 286.4777 313.1039 361.0704 431.4211 448.4363 469.8387 492.1014 510.5661 538.6957 576.5983 636.6630 647.6119 655.2025 670.0450 691.5434 761.3292 768.6388 796.5595 808.1025 853.7993 869.2878 885.6266 915.3601 922.8707 964.6037 985.6668 997.1756 1004.6650 1013.0162 1029.0889 1084.1413 1120.5948 1125.3713 1142.9305 1150.0585 1171.5049 1182.8507 1221.0187 1255.7442 1272.5956 1322.3253 1347.6537 1380.0356 1385.8287 1427.8698 1432.5629 1450.9593 1452.5183 1468.1817 1495.8698 1522.4470 1543.8825 1560.3935 1586.5322 1621.7737 1698.4477 3005.2433 3015.9417 3106.7238 3128.4708 3130.0192 3141.7906 3149.6945 3157.7204 3172.2879 3173.6463 3403.0893 3.8663 4.4596 5.1542 1.2776 3.6495 3.4541 5.5621 4.3177 4.8190 6.9723 3.4258 4.4221 5.4036 6.7949 2.9847 5.3929 3.2175 6.4222 6.9928 7.7250 3.4811 6.6256 1.4109 2.5047 6.0699 9.8245 5.6803 1.4094 2.6223 5.6671 5.5890 1.4265 1.5631 7.3048 1.5945 1.3708 1.4309 1.3331 6.6964 4.0248 2.1080 2.4351 1.2601 5.6471 1.5729 1.4615 1.7053 1.5495 1.9124 1.6431 2.2363 3.5470 1.5788 3.3183 1.9274 1.1859 2.6343 2.5666 1.0491 1.0631 2.2390 2.8457 6.7369 5.5237 6.6652 6.3430 9.8304 1.0298 1.0867 1.1049 1.0849 1.0901 1.0896 1.1045 1.0955 1.0950 1.0992 1.0752 0.0020 0.0049 0.0086 0.0028 0.0187 0.0436 0.0833 0.0770 0.1043 0.1779 0.1018 0.2138 0.3121 0.5219 0.3273 0.6390 0.4185 0.9163 1.0740 1.3208 0.6819 1.5823 0.3487 0.6335 1.6056 2.7682 1.9398 0.4906 0.9803 2.1805 2.4005 0.6351 0.7223 3.6061 0.8001 0.7515 0.8191 0.7810 3.9823 2.4335 1.3153 1.6863 0.9323 4.2137 1.2105 1.1389 1.3789 1.2773 1.6799 1.5266 2.1338 3.6542 1.6894 3.7234 2.1809 1.4245 3.1852 3.1836 1.3040 1.3502 2.9518 3.8862 9.4610 7.9241 9.8847 9.8294 16.7080 5.4796 5.8235 6.2832 6.2560 6.2925 6.3367 6.4558 6.4359 6.4925 6.5232 7.3364 3.4254 1.0070 1.2251 3.3368 1.0336 7.9419 1.1375 4.4662 0.7857 6.8792 19.7725 30.2655 6.2065 4.6407 8.6244 1.7449 0.0234 2.0168 0.1284 3.6156 3.1794 16.7705 63.5546 9.2002 11.3556 35.2062 5.9476 80.0414 12.2665 4.7796 0.2729 6.1476 15.3012 10.8149 44.0245 4.9615 0.6466 0.2139 193.2872 2.2877 8.7563 5.2965 2.1407 226.3361 267.9390 62.5051 329.3555 161.3625 2.8098 2.4782 15.2875 16.0105 5.3800 1.5010 41.3407 10.2180 20.7891 10.5451 14.3790 44.7079 239.7168 213.0731 14.5186 36.1837 12.7339 1.8905 389.3294 52.7289 39.1058 26.8561 0.7320 24.9526 17.7526 16.8971 26.2586 4.5499 21.6316 4.0301 8 8 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 1 0.00 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 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0.13 -0.13 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.44 0.00 0.00 -0.12 0.00 0.01 -0.43 0.29 -0.10 -0.15 -0.29 0.10 -0.14 -0.02 0.07 0.01 0.21 0.16 0.00 0.03 -0.04 0.00 -0.01 0.08 0.00 0.07 0.20 0.00 -0.05 -0.10 0.00 -0.01 -0.04 0.00 -0.02 -0.13 0.00 -0.15 -0.09 0.00 -0.05 0.05 0.00 0.01 -0.13 0.00 -0.19 0.00 0.00 -0.15 0.06 0.00 0.05 -0.08 0.00 0.05 -0.04 0.00 0.09 0.18 0.00 0.06 -0.20 -0.01 -0.19 -0.14 0.00 0.00 0.12 0.00 0.03 -0.16 0.00 -0.26 0.01 0.00 -0.18 0.12 0.00 0.09 -0.08 0.00 0.15 -0.05 -0.01 0.14 0.20 -0.01 -0.12 -0.32 0.00 0.19 -0.24 -0.01 0.18 -0.26 -0.01 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 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