Gaussian 09 GINC-KIMIK2158 CBGUSER 000110467 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:17,15,16,13,11,12,10,14,6,9,8,4,3,7,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s3s4;s2s5;s3;s3s7;s4;s8;s8;s10;s1s13;s11;s12;s15s16;s6;s9;s10;s11;s12;s13;s14;s2;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28477.inp" -scrdir="/scratch/" chk=000110467.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110467 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 14 7 25 26 6 8 9 5 6 10 7 18 9 11 12 19 13 20 15 21 16 22 14 23 24 17 27 17 28 29 1.3465 1.3528 1.418 1.0113 1.0114 1.3918 1.4464 1.3893 1.4106 1.4053 1.4014 1.3922 1.0893 1.3971 1.3952 1.395 1.0886 1.3873 1.0876 1.3949 1.0875 1.3948 1.0875 1.3801 1.0836 1.0851 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 7 7 25 6 6 8 5 5 6 1 1 4 3 3 4 2 2 5 3 3 11 3 3 7 4 4 13 8 8 15 8 8 16 10 10 14 1 1 13 11 11 17 12 12 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 25 26 26 8 9 9 6 10 10 4 7 7 4 18 18 5 9 9 11 12 12 7 19 19 13 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 27 27 17 28 28 16 29 29 118.212 120.1282 119.6753 120.1964 120.1933 119.5832 120.2235 120.3312 118.082 121.5868 121.8495 120.0939 118.0565 120.3972 119.9405 119.6623 120.16 118.215 121.6249 120.0225 120.0163 119.9611 120.007 120.2006 119.7924 120.203 120.7238 119.0732 120.0184 120.9332 119.0483 120.0245 120.9328 119.0426 117.5349 121.176 121.2891 124.1185 115.0549 120.8266 119.9972 120.012 119.9909 119.9963 120.0151 119.9887 120.0024 120.0036 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 5 5 25 25 26 26 8 8 9 9 6 6 9 9 6 6 8 8 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 2 2 5 5 3 3 12 12 3 3 11 11 4 4 20 20 8 8 21 21 8 8 22 22 10 10 23 23 11 11 27 27 12 12 28 28 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 14 14 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 7 13 24 5 9 5 9 4 18 4 18 11 12 11 12 7 19 7 19 1 7 1 7 3 18 3 18 13 20 13 20 2 9 2 9 3 19 3 19 15 21 15 21 16 22 16 22 14 23 14 23 17 27 17 27 17 28 17 28 1 24 1 24 16 29 16 29 15 29 15 29 -0.0145 179.9954 0.01 -179.9949 179.9541 -0.0232 0.0205 -179.9568 -179.9953 -0.0048 0.0095 180.0 -89.9819 90.0045 90.0134 -90.0003 -0.0095 179.9892 179.9953 -0.0061 -179.9901 0.0002 0.0097 -180.0 -0.0048 -179.9954 179.9953 0.0048 0.0002 -179.9985 180.0 0.0013 0.0138 179.9903 -179.9767 -0.0002 179.9818 -0.0168 0.0049 -179.9938 179.9904 -0.0038 0.0041 -179.9901 -179.9852 0.0142 0.0012 -179.9995 -0.0046 -179.9937 179.9941 0.0049 -0.0073 -179.9942 179.987 0.0001 -0.0032 -179.9953 179.9974 0.0053 -0.0005 -179.9953 179.9887 -0.0062 0.0052 -179.9981 179.9922 -0.0112 0.0 -179.9966 179.9921 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7214 LenP2D= 24311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01453 0.01453 0.01475 0.01932 0.01940 0.01980 0.02042 0.02047 0.02103 0.02123 0.02151 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02166 0.02181 0.02201 0.02252 0.02298 0.02339 0.02344 0.12825 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16036 0.16126 0.20616 0.22000 0.22004 0.22140 0.23386 0.23488 0.23599 0.23924 0.25000 0.25002 0.25081 0.25202 0.34900 0.35000 0.35097 0.35104 0.35134 0.35271 0.35274 0.35301 0.35401 0.35602 0.37656 0.39153 0.41005 0.42183 0.42467 0.42563 0.43844 0.44128 0.45513 0.45712 0.45776 0.45969 0.46448 0.46482 0.46520 0.46629 0.47167 0.48109 0.49649 0.52882 0.54893 RFO step: Lambda=-2.94190332D-06. 1 2 0.00104903 0.00000066 0.00000048 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.61583 2.54749 2.60823 1.91771 1.92935 2.65469 2.84129 2.69998 2.73233 2.70184 2.71086 2.74292 2.06998 2.66648 2.68242 2.68243 2.07183 2.64129 2.07196 2.67193 2.07133 2.67193 2.07133 2.70413 2.06870 2.07184 2.67268 2.07137 2.67268 2.07137 2.07111 2.06024 2.13024 2.03764 2.11531 2.10003 2.10439 2.07877 2.09268 2.03275 2.15776 2.15224 2.04340 2.08754 2.09274 2.09911 2.09134 2.04496 2.16585 2.07238 2.10503 2.10502 2.07313 2.11665 2.07623 2.09031 2.09404 2.08107 2.10807 2.10535 2.08057 2.09726 2.10535 2.08057 2.09726 2.08007 2.11597 2.08715 2.14704 2.03380 2.10235 2.09786 2.08991 2.09542 2.09786 2.08991 2.09541 2.08682 2.09818 2.09818 0.00001 3.14156 0.00001 3.14158 3.14143 -0.00009 0.00014 -3.14138 3.14158 -0.00001 -0.00002 3.14157 -1.57060 1.57135 1.57101 -1.57023 0.00002 3.14159 -3.14158 -0.00002 3.14159 0.00004 -0.00001 -3.14156 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00007 -3.14159 -3.14156 -0.00004 3.14153 -0.00003 0.00001 -3.14156 3.13974 0.00056 -0.00221 -3.14138 -3.13972 -0.00058 0.00222 3.14136 0.00001 3.14159 -3.14158 0.00000 0.00112 -3.13954 3.14028 -0.00039 -0.00115 3.13952 -3.14027 0.00040 -0.00002 -3.14159 3.14159 0.00002 -0.00001 -3.14109 3.14065 -0.00042 0.00002 3.14110 -3.14064 0.00043 -0.00010 -0.00033 0.00015 -0.00009 0.00009 -0.00022 -0.00031 0.00004 -0.00084 0.00017 -0.00014 -0.00007 -0.00005 -0.00026 -0.00014 -0.00014 -0.00010 -0.00017 -0.00004 -0.00005 -0.00007 -0.00005 -0.00007 -0.00007 -0.00010 -0.00007 -0.00010 -0.00006 -0.00010 -0.00006 -0.00006 -0.00003 0.00002 -0.00013 0.00012 0.00013 0.00002 -0.00015 0.00007 0.00021 -0.00028 -0.00002 -0.00006 0.00008 -0.00010 0.00003 0.00008 -0.00017 0.00012 0.00005 -0.00004 -0.00004 0.00008 -0.00012 -0.00005 0.00017 -0.00008 0.00000 0.00008 -0.00004 0.00008 -0.00004 -0.00003 0.00008 -0.00004 -0.00017 0.00012 0.00005 0.00009 -0.00008 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00029 -0.00025 -0.00018 -0.00006 0.00025 -0.00031 0.00013 -0.00004 -0.00065 -0.00002 0.00022 0.00081 -0.00006 -0.00014 -0.00006 -0.00006 -0.00003 -0.00035 -0.00001 -0.00010 -0.00004 -0.00010 -0.00004 0.00017 -0.00003 -0.00003 -0.00008 -0.00003 -0.00008 -0.00003 -0.00004 0.00011 0.00072 -0.00088 0.00017 0.00007 0.00045 -0.00052 -0.00017 -0.00006 0.00023 -0.00001 -0.00055 0.00056 -0.00018 0.00010 0.00008 -0.00040 0.00102 -0.00062 -0.00004 -0.00004 0.00008 -0.00004 -0.00040 0.00044 0.00013 -0.00036 0.00023 -0.00006 -0.00015 0.00021 -0.00006 -0.00015 0.00021 -0.00004 0.00039 -0.00035 -0.00014 0.00051 -0.00036 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00004 0.00006 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 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00016 0.00007 0.00007 -0.00002 -0.00016 -0.00007 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00003 0.00004 0.00006 0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00034 -0.00050 0.00037 -0.00015 0.00008 -0.00023 -0.00079 0.00025 -0.00163 0.00046 -0.00040 -0.00060 -0.00009 -0.00049 -0.00022 -0.00023 -0.00027 -0.00009 -0.00010 -0.00001 -0.00016 -0.00001 -0.00016 -0.00009 -0.00025 -0.00015 -0.00013 -0.00012 -0.00013 -0.00012 -0.00012 -0.00035 -0.00029 -0.00040 0.00070 0.00041 -0.00001 -0.00040 0.00034 0.00084 -0.00117 -0.00014 0.00020 -0.00006 -0.00033 0.00000 0.00033 -0.00053 0.00005 0.00047 -0.00012 -0.00013 0.00025 -0.00040 -0.00029 0.00069 -0.00041 0.00009 0.00032 -0.00011 0.00053 -0.00042 -0.00011 0.00053 -0.00042 -0.00054 0.00029 0.00025 0.00060 -0.00077 0.00017 -0.00013 0.00029 -0.00016 -0.00013 0.00029 -0.00016 0.00021 -0.00011 -0.00011 -0.00003 0.00005 -0.00001 0.00003 0.00011 -0.00003 -0.00023 -0.00037 0.00002 0.00001 0.00003 0.00002 -0.00015 0.00046 -0.00016 0.00045 -0.00003 0.00001 -0.00002 0.00003 0.00004 -0.00004 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00016 -0.00003 -0.00009 0.00005 0.00013 0.00009 -0.00001 -0.00005 0.00030 0.00070 -0.00030 0.00010 -0.00031 -0.00070 0.00029 -0.00010 -0.00003 0.00000 -0.00003 0.00000 0.00035 0.00025 -0.00005 -0.00016 -0.00033 -0.00025 0.00006 0.00014 0.00004 0.00000 0.00002 -0.00003 -0.00039 -0.00010 -0.00028 0.00000 0.00038 0.00009 0.00029 0.00001 -0.00005 -0.00075 0.00019 -0.00021 0.00033 -0.00054 -0.00067 0.00021 -0.00228 0.00044 -0.00017 0.00021 -0.00015 -0.00063 -0.00028 -0.00029 -0.00030 -0.00044 -0.00011 -0.00011 -0.00020 -0.00011 -0.00019 0.00008 -0.00028 -0.00018 -0.00022 -0.00015 -0.00021 -0.00015 -0.00016 -0.00023 0.00042 -0.00129 0.00087 0.00049 0.00044 -0.00092 0.00017 0.00078 -0.00094 -0.00014 -0.00035 0.00049 -0.00051 0.00009 0.00042 -0.00093 0.00107 -0.00014 -0.00016 -0.00016 0.00033 -0.00044 -0.00069 0.00113 -0.00028 -0.00027 0.00055 -0.00017 0.00038 -0.00021 -0.00017 0.00038 -0.00021 -0.00058 0.00068 -0.00010 0.00046 -0.00027 -0.00019 -0.00011 0.00028 -0.00017 -0.00011 0.00027 -0.00017 0.00023 -0.00011 -0.00011 -0.00003 0.00004 -0.00001 0.00003 0.00011 0.00000 -0.00022 -0.00034 0.00002 0.00001 0.00003 0.00002 -0.00018 0.00052 -0.00019 0.00050 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00014 -0.00003 -0.00007 0.00004 0.00011 0.00007 -0.00001 -0.00005 0.00046 0.00077 -0.00023 0.00008 -0.00047 -0.00077 0.00022 -0.00008 -0.00002 0.00000 -0.00003 0.00000 0.00029 0.00020 -0.00003 -0.00012 -0.00027 -0.00020 0.00003 0.00010 0.00004 0.00000 0.00002 -0.00003 -0.00033 -0.00008 -0.00024 0.00001 0.00032 0.00007 0.00025 0.00000 2.61578 2.54674 2.60841 1.91750 1.92967 2.65415 2.84062 2.70020 2.73004 2.70228 2.71069 2.74314 2.06984 2.66586 2.68214 2.68214 2.07153 2.64084 2.07185 2.67182 2.07113 2.67182 2.07113 2.70422 2.06841 2.07166 2.67246 2.07122 2.67246 2.07122 2.07095 2.06000 2.13066 2.03636 2.11617 2.10051 2.10482 2.07785 2.09284 2.03352 2.15682 2.15210 2.04305 2.08803 2.09223 2.09920 2.09176 2.04403 2.16692 2.07224 2.10486 2.10486 2.07346 2.11621 2.07554 2.09144 2.09377 2.08080 2.10862 2.10518 2.08095 2.09705 2.10518 2.08095 2.09705 2.07949 2.11665 2.08705 2.14749 2.03353 2.10216 2.09775 2.09019 2.09525 2.09775 2.09019 2.09525 2.08704 2.09807 2.09807 -0.00002 -3.14158 -0.00001 -3.14158 3.14155 -0.00010 -0.00008 3.14146 -3.14158 0.00000 0.00001 3.14159 -1.57078 1.57187 1.57081 -1.56973 -0.00001 -3.14159 3.14159 0.00000 -3.14156 0.00000 0.00003 3.14159 0.00000 -3.14158 3.14159 0.00001 -0.00002 3.14158 3.14158 -0.00001 -0.00008 3.14156 3.14155 0.00001 -3.14154 0.00004 0.00000 3.14158 3.14019 0.00133 -0.00243 -3.14130 -3.14019 -0.00134 0.00243 3.14129 -0.00001 3.14159 3.14158 0.00000 0.00141 -3.13934 3.14025 -0.00050 -0.00141 3.13933 -3.14024 0.00050 0.00002 -3.14159 -3.14158 0.00000 -0.00034 -3.14117 3.14041 -0.00041 0.00035 3.14117 -3.14039 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000840 0.000106 0.005306 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.680194e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 14 7 25 26 6 8 9 5 6 10 7 18 9 11 12 19 13 20 15 21 16 22 14 23 24 17 27 17 28 29 1.3842 1.3481 1.3802 1.0148 1.021 1.4048 1.5035 1.4288 1.4459 1.4298 1.4345 1.4515 1.0954 1.411 1.4195 1.4195 1.0964 1.3977 1.0964 1.4139 1.0961 1.4139 1.0961 1.431 1.0947 1.0964 1.4143 1.0961 1.4143 1.0961 1.096 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 7 7 25 6 6 8 5 5 6 1 1 4 3 3 4 2 2 5 3 3 11 3 3 7 4 4 13 8 8 15 8 8 16 10 10 14 1 1 13 11 11 17 12 12 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 25 26 26 8 9 9 6 10 10 4 7 7 4 18 18 5 9 9 11 12 12 7 19 19 13 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 27 27 17 28 28 16 29 29 118.0429 122.0536 116.7483 121.1981 120.3226 120.5725 119.1049 119.9016 116.4677 123.6307 123.3143 117.0784 119.6073 119.9049 120.27 119.8251 117.1676 124.094 118.7384 120.6092 120.609 118.7817 121.2753 118.959 119.7657 119.9798 119.2365 120.7837 120.6278 119.2079 120.1641 120.6275 119.208 120.1643 119.1791 121.2361 119.5848 123.0162 116.5279 120.4559 120.1984 119.7432 120.0584 120.1985 119.7432 120.0583 119.5659 120.217 120.2171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 14 14 5 5 25 25 26 26 8 8 9 9 6 6 9 9 6 6 8 8 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 2 2 5 5 3 3 12 12 3 3 11 11 4 4 20 20 8 8 21 21 8 8 22 22 10 10 23 23 11 11 27 27 12 12 28 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 14 14 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 7 13 24 5 9 5 9 4 18 4 18 11 12 11 12 7 19 7 19 1 7 1 7 3 18 3 18 13 20 13 20 2 9 2 9 3 19 3 19 15 21 15 21 16 22 16 22 14 23 14 23 17 27 17 27 17 28 17 28 1 24 1 24 16 29 16 29 15 29 15 0.0005 -180.0019 0.0003 -180.0009 179.9908 -0.0053 0.0081 180.012 -180.0005 -0.0007 -0.0013 179.9986 -89.9887 90.0316 90.0121 -89.9676 0.0012 -180.0003 180.0005 -0.0011 -180.0004 0.002 -0.0007 180.0017 -0.0003 -180.0002 180.0 0.0001 0.0001 180.0 179.9998 -0.0003 0.0039 180.0002 180.0016 -0.0021 -180.0035 -0.0019 0.0004 180.002 179.8936 0.032 -0.1264 -179.9879 -179.893 -0.033 0.127 179.9869 0.0007 179.9998 180.0007 -0.0001 0.0644 -179.8825 179.9247 -0.0222 -0.0656 179.8814 -179.9243 0.0228 -0.0009 -179.9996 -180.0001 0.0012 -0.0008 -179.971 179.946 -0.0242 0.0014 179.9716 -179.9455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,13,11,12,10,14,6,9,8,4,3,7,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s3s4;s2s5;s3;s3s7;s4;s8;s8;s10;s1s13;s11;s12;s15s16;s6;s9;s10;s11;s12;s13;s14;s2;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780427 0.000000 4.168261 3.694045 0.000000 2.409894 3.710499 2.427199 0.000000 1.346498 2.435686 2.821954 1.410643 0.000000 3.683435 4.192721 1.391809 1.405287 2.442728 0.000000 2.372973 1.418031 2.413208 2.403197 1.392154 2.775144 0.000000 5.614619 4.873982 1.446403 3.751458 4.268354 2.460505 3.739019 0.000000 3.658371 2.415782 1.389327 2.788767 2.435102 2.403461 1.397104 2.458739 0.000000 2.782421 4.846998 3.717335 1.401425 2.411453 2.449883 3.674581 4.910386 4.190017 0.000000 6.427223 5.620663 2.461309 4.580169 5.111252 3.316079 4.568817 1.395195 3.314881 5.659915 0.000000 6.426974 5.620447 2.461057 4.580000 5.110955 3.316016 4.568449 1.394992 3.314545 5.659806 2.415900 0.000000 2.414342 5.031624 4.844643 2.417615 2.763761 3.712260 4.155782 6.146244 5.019918 1.387336 6.901871 6.901699 0.000000 1.352758 4.133132 4.967154 2.730386 2.316285 4.135288 3.598275 6.383630 4.751369 2.366366 7.174004 7.173771 1.380114 0.000000 7.801632 6.874091 3.739811 5.897356 6.475005 4.569115 5.886541 2.416516 4.568163 6.918887 1.394898 2.789709 8.206203 8.537096 0.000000 7.801346 6.873879 3.739572 5.897124 6.474690 4.568966 5.886201 2.416338 4.567875 6.918684 2.789692 1.394810 8.205948 8.536804 2.416000 0.000000 8.404795 7.421718 4.236618 6.455782 7.058567 5.080917 6.444961 2.790215 5.079987 7.469058 2.415898 2.415950 8.785874 9.142558 1.394781 1.394941 0.000000 4.567393 5.281998 2.153375 2.162517 3.426594 1.089285 3.864415 2.680449 3.391638 2.689800 3.371832 3.371885 4.070959 4.784713 4.442522 4.442444 4.890639 0.000000 4.527406 2.626144 2.153316 3.877283 3.413998 3.393105 2.155966 2.682845 1.088574 5.278440 3.375032 3.374734 6.077966 5.712652 4.446568 4.446330 4.895024 4.294817 0.000000 3.869923 5.824845 4.091301 2.168908 3.408863 2.705867 4.566585 5.055712 4.847255 1.087567 5.724668 5.724670 2.138658 3.354056 6.869380 6.869257 7.375283 2.487344 5.922403 0.000000 6.174409 5.466327 2.696882 4.468758 4.935644 3.387013 4.458272 2.165394 3.386077 5.500502 1.087452 3.407708 6.662760 6.897561 2.145071 3.877037 3.394886 3.523801 3.526380 5.615109 0.000000 6.174017 5.465926 2.696576 4.468575 4.935173 3.387053 4.457635 2.165265 3.385520 5.500447 3.407802 1.087522 6.662568 6.897224 3.877123 2.144988 3.394986 3.524075 3.525848 5.615279 4.317300 0.000000 3.388887 6.082257 5.821582 3.407642 3.846894 4.602937 5.239019 7.062160 6.083288 2.157596 7.780906 7.780799 1.083569 2.152250 9.047976 9.047767 9.618963 4.783169 7.148762 2.476855 7.529026 7.528966 0.000000 2.061722 4.703002 6.009821 3.814416 3.271649 5.218718 4.433370 7.438113 5.683712 3.364205 8.218974 8.218737 2.148728 1.085114 9.590896 9.590598 10.207753 5.861855 6.585269 4.269819 7.906916 7.906563 2.498937 0.000000 3.791505 1.011266 3.994862 4.515111 3.348203 4.765100 2.114955 4.954064 2.610598 5.739881 5.625055 5.625120 6.015319 5.144121 6.769882 6.769920 7.275048 5.838197 2.382298 6.671099 5.521415 5.521499 7.074740 5.700239 0.000000 2.456634 1.011445 4.514588 4.037165 2.638305 4.790787 2.110448 5.780697 3.332334 4.959926 6.531689 6.531688 4.859865 3.753724 7.819547 7.819503 8.389616 5.866067 3.634576 6.008950 6.315298 6.315299 5.844851 4.115132 1.753450 0.000000 8.525939 7.587017 4.613388 6.660536 7.231136 5.378996 6.650371 3.400746 5.378284 7.631983 2.154238 3.875766 8.900859 9.242945 1.086056 3.400138 2.153909 5.215630 5.219807 7.550557 2.466152 4.963169 9.714871 10.281577 7.454332 8.517784 0.000000 8.525562 7.586674 4.613116 6.660301 7.230721 5.378906 6.649872 3.400575 5.377867 7.631820 3.875763 2.154204 8.900596 9.242587 3.400111 1.086071 2.154042 5.215685 5.219408 7.550550 4.963098 2.466063 9.714699 10.281202 7.454356 8.517725 4.296900 0.000000 9.490816 8.454853 5.322649 7.525360 8.144598 6.141441 7.514868 3.876246 6.140637 8.504439 3.400114 3.400082 9.835801 10.221008 2.154024 2.154065 1.086031 5.885691 5.890308 8.356312 4.289121 4.289095 10.645895 11.288519 8.257333 9.433170 2.480734 2.480707 0.000000 1.2012318 0.2558907 0.2278308 -9.91340 -9.91027 -9.90739 -9.90573 -9.90488 -9.90006 -9.89999 -9.89919 -9.89854 -9.89851 -9.89264 -9.88694 -0.87942 -0.82526 -0.79391 -0.76847 -0.73467 -0.71095 -0.67800 -0.67311 -0.65170 -0.59316 -0.58239 -0.54702 -0.54701 -0.53302 -0.49130 -0.48179 -0.46957 -0.45618 -0.43245 -0.41670 -0.40835 -0.40636 -0.39350 -0.38479 -0.37955 -0.37395 -0.36496 -0.35397 -0.33704 -0.32637 -0.31618 -0.31450 -0.30309 -0.29195 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0.0006 -36.8341 29.2053 -0.0110 24.6183 2.5115 -0.0369 -0.0228 -4609.5689 -755.6172 -329.4921 -57.0693 0.0380 7.1621 0.1141 -0.0029 -0.0210 -1007.1300 -888.0321 -254.1984 0.0132 0.0649 7.0120 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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,13,11,12,10,14,6,9,8,4,3,7,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s3s4;s2s5;s3;s3s7;s4;s8;s8;s10;s1s13;s11;s12;s15s16;s6;s9;s10;s11;s12;s13;s14;s2;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711813 0.000000 4.234354 3.762089 0.000000 2.491025 3.740752 2.453652 0.000000 1.384237 2.416874 2.851149 1.445885 0.000000 3.776470 4.254864 1.404802 1.429754 2.489154 0.000000 2.419125 1.380213 2.475013 2.504225 1.451493 2.875836 0.000000 5.737211 4.993853 1.503544 3.835764 4.354500 2.523263 3.836176 0.000000 3.703716 2.465648 1.428770 2.844351 2.463207 2.461021 1.411042 2.528212 0.000000 2.848361 4.865239 3.791052 1.434527 2.448945 2.524665 3.786298 5.047771 4.277059 0.000000 6.574273 5.764187 2.539486 4.689645 5.222127 3.402918 4.684879 1.419477 3.403741 5.824099 0.000000 6.574264 5.763814 2.539488 4.689885 5.222130 3.403245 4.684621 1.419482 3.403393 5.824479 2.443380 0.000000 2.442775 4.995858 4.904615 2.452607 2.778634 3.784176 4.229836 6.273404 5.078482 1.397708 7.057698 7.058004 0.000000 1.348073 4.059782 5.042891 2.812196 2.342647 4.239877 3.651977 6.523585 4.804931 2.439567 7.341055 7.341187 1.430967 0.000000 7.967710 7.039140 3.839917 6.027598 6.605139 4.677175 6.016856 2.461523 4.674647 7.108108 1.413924 2.823392 8.388037 8.727097 0.000000 7.967702 7.038838 3.839917 6.027782 6.605141 4.677409 6.016657 2.461524 4.674397 7.108415 2.823389 1.413924 8.388290 8.727206 2.444299 0.000000 8.585110 7.601565 4.352030 6.600797 7.202865 5.203766 6.587575 2.848486 5.199858 7.674997 2.451776 2.451777 8.984679 9.348462 1.414321 1.414319 0.000000 4.674317 5.350209 2.173634 2.191327 3.481553 1.095387 3.971207 2.738742 3.455129 2.779784 3.454820 3.455387 4.166804 4.913750 4.550452 4.550876 5.014263 0.000000 4.589958 2.735713 2.181813 3.940471 3.462323 3.443063 2.174651 2.714190 1.096366 5.373417 3.423816 3.423226 6.148490 5.778713 4.511496 4.511053 4.971465 4.346011 0.000000 3.944787 5.856155 4.166161 2.190080 3.450049 2.771763 4.684649 5.194477 4.940488 1.096432 5.891501 5.892023 2.173570 3.443688 7.065166 7.065595 7.589064 2.576151 6.019931 0.000000 6.294441 5.582804 2.740762 4.549323 5.019127 3.443719 4.548928 2.175968 3.447334 5.633539 1.096100 3.435365 6.789053 7.035894 2.181308 3.919486 3.445374 3.578626 3.558328 5.750503 0.000000 6.294424 5.582126 2.740763 4.549758 5.019133 3.444285 4.548459 2.175972 3.446730 5.634229 3.435363 1.096099 6.789611 7.036137 3.919488 2.181308 3.445374 3.579588 3.557330 5.751443 4.338372 0.000000 3.414458 6.047359 5.902122 3.455515 3.872279 4.694221 5.322953 7.213727 6.158079 2.176894 7.962880 7.963253 1.094708 2.189255 9.259619 9.259935 9.849125 4.904439 7.234027 2.526545 7.680432 7.681111 0.000000 2.083164 4.645322 6.100999 3.908412 3.323324 5.335475 4.501867 7.591518 5.753828 3.436279 8.398990 8.399100 2.200031 1.096372 9.792932 9.793025 10.425316 6.000404 6.669991 4.357947 8.059327 8.059528 2.527169 0.000000 3.723832 1.014810 4.143639 4.594228 3.360518 4.895251 2.102741 5.159085 2.727242 5.802351 5.853205 5.852744 6.001326 5.071159 7.023442 7.023063 7.545247 5.978782 2.574722 6.755638 5.717837 5.717008 7.058372 5.621349 0.000000 2.264385 1.020966 4.528254 3.971620 2.531099 4.773884 2.053240 5.860712 3.353778 4.857860 6.641126 6.640885 4.697861 3.549208 7.956327 7.956128 8.543143 5.850543 3.742098 5.919864 6.397283 6.396844 5.677210 3.936112 1.773582 0.000000 8.693092 7.754115 4.714873 6.792416 7.362856 5.488793 6.780945 3.451064 5.486174 7.822929 2.176800 3.919502 9.085594 9.434861 1.096124 3.439406 2.180550 5.326242 5.288940 7.749174 2.508496 5.015594 9.930424 10.485363 7.708776 8.659356 0.000000 8.693081 7.753632 4.714874 6.792707 7.362861 5.489147 6.780634 3.451066 5.485798 7.823424 3.919500 2.176800 9.086010 9.435042 3.439405 1.096124 2.180547 5.326886 5.288274 7.749868 5.015592 2.508499 9.930948 10.485519 7.708167 8.659036 4.348087 0.000000 9.680977 8.645774 5.448015 7.680780 8.298833 6.274481 7.665295 3.944472 6.269621 8.722653 3.445563 3.445564 10.047886 10.438685 2.182137 2.182136 1.095986 6.020760 5.976455 8.584182 4.351924 4.351924 10.891446 11.517502 8.539585 9.601005 2.514935 2.514931 0.000000 1.1852432 0.2442273 0.2183693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7177 LenP2D= 24078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.11D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.144613345945 -687.228801320074 -0.084187974129 -687.342953978999 -0.114152658925 -687.341415319682 0.001538659317 -687.371690217845 -0.030274898162 -687.375141616354 -0.003451398509 -687.375221875242 -0.000080258888 -687.375270466649 -0.000048591407 -687.375272723345 -0.000002256696 -687.375258429639 0.000014293707 -687.375258893532 -0.000000463893 -687.375258822914 0.000000070618 -687.375258981519 -0.000000158604 -687.375258988383 -0.000000006865 -687.375258989169 -0.000000000786 -687.375258989289 -0.000000000119 -687.375258989325 -0.000000000036 -687.375258989 17 6.849992274561e+02 -3.716589941348e+03 1.285018158770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17363891e-01 -9.34339733e-04 -9.22817434e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.032939283 -0.007886989 0.000014583 0.005015745 0.023744109 0.000015157 -0.013662573 0.014746496 -0.000020989 0.014760048 0.014459753 0.000006027 -0.006594093 0.014010609 -0.000001507 0.011378162 0.009660479 0.000012445 0.008441172 -0.073890715 -0.000052611 0.006846211 0.000612207 -0.000149814 -0.005910616 -0.014020100 0.000017662 -0.009223307 0.020489255 -0.000000896 0.002532592 0.000021362 -0.012620357 0.002540802 0.000015014 0.012819848 0.010604344 0.026507942 -0.000006936 -0.015170661 -0.039898380 -0.000009635 0.005984834 0.000735317 -0.009221616 0.006132855 0.000722296 0.009115939 0.013809058 0.001521435 0.000125097 0.001769146 0.003831729 -0.000002634 0.002755648 -0.003596846 0.000000867 0.005329877 0.004213505 -0.000000167 -0.005362998 -0.000550940 -0.003333580 -0.005344006 -0.000543660 0.003292097 -0.005135991 0.004694373 0.000006631 -0.007977704 -0.001291925 -0.000001149 0.001896168 -0.002349871 0.000002604 -0.006036575 0.002397522 0.000007740 0.003336684 0.000425937 -0.005893743 0.003330826 0.000434855 0.005883135 0.006893633 0.000785229 -0.000004200 0.073890715 0.012328505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.393516123888 -687.393634728461 -0.000118604573 -687.393605144213 0.000029584248 -687.393640735180 -0.000035590966 -687.393631865012 0.000008870167 -687.393631415141 0.000000449871 -687.393632230045 -0.000000814904 -687.393632379336 -0.000000149292 -687.393632407658 -0.000000028321 -687.393632408716 -0.000000001058 -687.393632408749 -0.000000000033 -687.393632408762 -0.000000000013 -687.393632409 12 6.838357191768e+02 -3.679219461336e+03 1.267046917601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.002295 -13.999982 -9.950437 -9.935917 -9.935088 -9.919902 -9.919647 -9.915235 -9.914160 -9.914075 -9.905439 -9.905334 -9.904922 -9.903701 -9.903688 -9.897203 -9.893169 -0.870710 -0.831793 -0.781224 -0.758752 -0.725042 -0.697967 -0.671649 -0.665624 -0.648222 -0.583651 -0.577165 -0.542472 -0.542137 -0.530033 -0.490456 -0.476737 -0.464659 -0.452831 -0.432540 -0.419132 -0.404218 -0.400824 -0.390711 -0.376774 -0.371162 -0.369414 -0.364338 -0.354071 -0.336486 -0.321089 -0.314429 -0.312108 -0.301171 -0.291935 -0.283024 -0.242316 -0.225302 -0.223304 -0.220711 -0.210316 -0.166703 -0.076766 -0.046057 -0.035553 -0.035266 -0.000603 0.044690 0.071054 0.096457 0.097389 0.103190 0.114004 0.128599 0.130646 0.131695 0.132908 0.142268 0.143338 0.155622 0.157995 0.158339 0.185554 0.195257 0.206253 0.208136 0.214027 0.219532 0.221963 0.231450 0.249038 0.254834 0.260605 0.267079 0.272787 0.289057 0.290152 0.299865 0.305307 0.309895 0.322196 0.323183 0.328328 0.338454 0.345674 0.353644 0.358219 0.359072 0.369044 0.375262 0.377709 0.380130 0.387883 0.390350 0.398125 0.401308 0.407635 0.422066 0.425651 0.427738 0.438211 0.442886 0.451135 0.456403 0.465716 0.467879 0.473464 0.482035 0.502231 0.532373 0.534885 0.558903 0.562461 0.575811 0.584075 0.605697 0.615135 0.616597 0.622691 0.632564 0.661529 0.669766 0.675257 0.689650 0.703914 0.721889 0.734785 0.741413 0.752205 0.789628 0.812075 0.828640 0.869233 0.901202 0.908226 0.919565 0.928315 0.945206 0.961577 0.977038 1.004186 1.034800 1.038249 1.047605 1.060514 1.103991 1.113966 1.127183 1.149025 1.159183 1.198653 1.211709 1.233122 1.252184 1.308390 1.319101 1.381531 1.416616 1.476874 1.501431 1.528051 22.260788 22.413482 22.473699 22.545827 22.553964 22.559566 22.613884 22.624524 22.670283 22.671681 22.685247 22.728078 22.734129 22.779722 22.799572 31.500682 31.556491 22.046345 22.045961 15.955597 15.952714 15.955689 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2.001624 2.332449 2.158391 1.687791 1.892080 2.229399 1.800999 2.361731 2.170390 1.600114 1.978147 2.459871 1.842569 1.644840 2.699941 2.053878 1.904737 2.590823 2.321314 2.720870 3.240426 2.119178 2.423815 2.011532 3.090188 1.941134 2.469014 2.207917 2.339426 2.722561 2.525114 2.224837 2.409817 2.692336 2.468232 2.964051 2.925574 2.975153 2.891276 2.903288 2.903464 2.857061 2.796076 2.936483 3.080753 2.916251 3.046178 2.743685 2.870050 2.866315 2.610472 2.530831 2.819290 2.877693 2.645902 2.791312 2.722956 2.667308 3.021835 3.007624 3.394996 2.946137 3.954997 57.412048 57.406040 57.409258 57.410288 57.406583 57.402821 57.406588 57.405059 57.391341 57.395108 57.406156 57.396573 57.390532 57.380082 57.384013 80.071827 80.068049 6.838357191768D+02 PT1029.599S Wed Aug 9 22:04:50 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 29 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.027783 -0.696508 0.367481 0.497915 -0.186139 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 29 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 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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|29 H 1S|2S 1.15972 0.83035 0.88197 0.75138 0.95534 1.13965 0.83690 -0.05011 0.25383 0.29714 1.15902 0.83138 0.81382 0.75326 1.00048 0.95418 1.20364 0.23130 0.18392 0.54569 1.17438 0.81387 0.75339 0.45775 0.90864 0.92226 0.76075 -0.15267 -0.20883 0.23196 1.17435 0.81386 0.75792 0.39838 0.93317 0.91051 0.76772 -0.17167 -0.28940 0.20692 1.17429 0.81381 0.75268 0.46260 0.85843 0.92374 0.81824 0.03532 0.12451 0.23863 1.17430 0.81398 0.74071 0.58237 0.89851 0.92933 0.80994 0.15600 0.25064 0.27573 1.17441 0.81393 0.76826 0.30801 0.94197 0.85274 0.77063 -0.14924 -0.07485 0.18128 1.17438 0.81386 0.75209 0.47469 0.90332 0.77035 0.91853 -0.12250 0.22686 -0.16661 1.17428 0.81405 0.73960 0.56846 0.90120 0.91765 0.82393 0.12860 0.24043 0.27872 1.17441 0.81402 0.75714 0.54371 0.92929 0.93901 0.73476 0.04558 0.17672 0.23780 1.17441 0.81401 0.75329 0.54947 0.91747 0.75940 0.92810 0.06401 0.24725 0.17800 1.17441 0.81401 0.75329 0.54947 0.91747 0.75941 0.92810 0.06400 0.24726 0.17799 1.17439 0.81415 0.75533 0.51139 0.93036 0.92336 0.76057 0.01163 0.05079 0.25197 1.17441 0.81419 0.76767 0.50037 0.94062 0.88669 0.75643 0.15804 0.15628 0.22687 1.17442 0.81415 0.75557 0.51961 0.91609 0.75425 0.93135 0.02060 0.24598 0.09004 1.17442 0.81415 0.75557 0.51961 0.91609 0.75425 0.93135 0.02060 0.24597 0.09005 1.17442 0.81418 0.75488 0.53480 0.93529 0.75727 0.90919 0.14210 0.24726 -0.02792 0.51391 0.23510 0.51362 0.24243 0.51524 0.23891 0.51493 0.24002 0.51493 0.24002 0.51390 0.25956 0.51710 0.24401 0.49538 0.20063 0.47986 0.17626 0.51606 0.25821 0.51606 0.25821 0.51599 0.25636 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 29 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.056166 -0.676698 0.338502 0.498239 -0.202245 -0.631503 0.412856 0.255036 -0.586904 -0.352435 -0.385414 -0.385410 -0.183948 -0.381575 -0.222075 -0.222074 -0.241472 0.250981 0.243944 0.245841 0.245049 0.245050 0.226542 0.238892 0.303989 0.343885 0.225731 0.225731 0.227652 0.00000 7.71489134e-02 -8.80424190e-02 -2.03123444e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1961 -0.2238 -0.0005 0.2975 -87.9453 -86.4511 -98.4313 -2.6969 0.0020 -0.0012 2.9973 4.4915 -7.4887 -2.6969 0.0020 -0.0012 3.7032 -31.7315 0.0150 -40.2704 27.1523 0.0013 25.8545 2.2859 -0.0056 -0.0160 -4774.4202 -756.4035 -337.0652 -59.0572 -0.0394 4.2223 0.0779 -0.0816 0.0232 -1058.5646 -933.3587 -257.8802 -0.0246 -0.0159 5.1563 0 -687.3936324 7.69E-9 1.951E-4 2.2283823,3.3392892,-5.5676715,-2.0050531,0.0014869,-0.0009102 C01 [X(C15H12N2)] 0.0771489 -0.0880424 -0.0002031 @ -0.000159354 0.000210332 -0.000002035 -0.000015607 -0.000341280 -0.000002418 0.000099720 0.000346826 0.000002699 -0.000814834 -0.000974647 -0.000000557 0.000333360 0.000664007 0.000006273 0.000277899 0.000091817 -0.000002924 0.000345365 0.000310006 -0.000007740 -0.000017367 -0.000040440 0.000002710 -0.000208122 -0.000337484 0.000002505 0.000074526 0.000004750 -0.000000249 -0.000175922 -0.000051231 0.000074878 -0.000176198 -0.000053824 -0.000079011 -0.000015710 0.000152778 0.000001642 0.000326865 -0.000172245 -0.000002753 0.000024202 0.000014670 -0.000020875 0.000022917 0.000013513 0.000023050 -0.000090919 -0.000029218 -0.000001803 0.000003886 -0.000053204 -0.000000152 0.000022523 0.000148680 0.000000054 0.000019498 -0.000052264 -0.000000164 0.000084137 0.000019131 0.000030733 0.000083962 0.000018911 -0.000029900 0.000041800 -0.000099775 -0.000000110 0.000070313 -0.000016504 0.000000721 -0.000004019 0.000101953 0.000000858 -0.000096622 0.000127966 0.000004452 0.000000629 0.000002688 0.000065957 0.000000445 0.000002930 -0.000065884 -0.000057374 -0.000008843 0.000000042 208.17389999999995 AuxInfo=1/0/N:17,15,16,13,11,12,10,14,6,9,8,4,3,7,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s3s4;s2s5;s3;s3s7;s4;s8;s8;s10;s1s13;s11;s12;s15s16;s6;s9;s10;s11;s12;s13;s14;s2;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000110467 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:17,15,16,13,11,12,10,14,6,9,8,4,3,7,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s3s4;s2s5;s3;s3s7;s4;s8;s8;s10;s1s13;s11;s12;s15s16;s6;s9;s10;s11;s12;s13;s14;s2;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27492.inp" -scrdir="/scratch/" chk=000110467-Freq.chk nprocshared=12 mem=21GB #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 000110467 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000976 0.000198 0.005931 0.001770 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.702979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.9431590053 194 456 194 58 58 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 29 29 29 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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,13,11,12,10,14,6,9,8,4,3,7,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s3s4;s2s5;s3;s3s7;s4;s8;s8;s10;s1s13;s11;s12;s15s16;s6;s9;s10;s11;s12;s13;s14;s2;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711812 0.000000 4.234354 3.762090 0.000000 2.491025 3.740752 2.453653 0.000000 1.384237 2.416874 2.851149 1.445884 0.000000 3.776470 4.254865 1.404802 1.429754 2.489154 0.000000 2.419125 1.380213 2.475013 2.504225 1.451494 2.875837 0.000000 5.737211 4.993853 1.503544 3.835764 4.354500 2.523263 3.836176 0.000000 3.703716 2.465648 1.428770 2.844351 2.463207 2.461022 1.411041 2.528212 0.000000 2.848361 4.865238 3.791052 1.434527 2.448944 2.524665 3.786298 5.047771 4.277059 0.000000 6.574273 5.764188 2.539486 4.689645 5.222127 3.402918 4.684879 1.419477 3.403741 5.824099 0.000000 6.574264 5.763815 2.539488 4.689885 5.222130 3.403245 4.684621 1.419482 3.403393 5.824479 2.443380 0.000000 2.442776 4.995859 4.904616 2.452607 2.778634 3.784177 4.229837 6.273404 5.078482 1.397708 7.057698 7.058004 0.000000 1.348074 4.059783 5.042891 2.812196 2.342648 4.239878 3.651978 6.523585 4.804932 2.439567 7.341055 7.341188 1.430967 0.000000 7.967710 7.039140 3.839917 6.027598 6.605139 4.677175 6.016856 2.461523 4.674647 7.108108 1.413924 2.823391 8.388037 8.727097 0.000000 7.967702 7.038838 3.839917 6.027782 6.605141 4.677409 6.016657 2.461525 4.674396 7.108415 2.823389 1.413924 8.388291 8.727207 2.444298 0.000000 8.585110 7.601565 4.352030 6.600798 7.202865 5.203767 6.587575 2.848487 5.199858 7.674997 2.451776 2.451777 8.984679 9.348462 1.414320 1.414319 0.000000 4.674317 5.350209 2.173634 2.191327 3.481552 1.095387 3.971207 2.738742 3.455129 2.779784 3.454820 3.455388 4.166804 4.913751 4.550452 4.550877 5.014264 0.000000 4.589958 2.735713 2.181813 3.940471 3.462323 3.443063 2.174650 2.714190 1.096366 5.373417 3.423816 3.423227 6.148490 5.778713 4.511495 4.511054 4.971465 4.346011 0.000000 3.944788 5.856156 4.166161 2.190081 3.450050 2.771763 4.684650 5.194478 4.940488 1.096432 5.891501 5.892023 2.173570 3.443689 7.065166 7.065596 7.589064 2.576151 6.019931 0.000000 6.294441 5.582804 2.740762 4.549323 5.019126 3.443718 4.548928 2.175968 3.447333 5.633539 1.096101 3.435365 6.789053 7.035894 2.181308 3.919487 3.445374 3.578626 3.558328 5.750503 0.000000 6.294423 5.582126 2.740763 4.549758 5.019132 3.444285 4.548459 2.175972 3.446729 5.634228 3.435363 1.096099 6.789611 7.036137 3.919488 2.181309 3.445374 3.579588 3.557330 5.751443 4.338371 0.000000 3.414459 6.047359 5.902123 3.455515 3.872279 4.694222 5.322954 7.213727 6.158080 2.176895 7.962881 7.963254 1.094708 2.189256 9.259620 9.259936 9.849126 4.904439 7.234027 2.526545 7.680432 7.681111 0.000000 2.083165 4.645322 6.101000 3.908412 3.323325 5.335476 4.501868 7.591519 5.753829 3.436280 8.398991 8.399101 2.200032 1.096372 9.792932 9.793026 10.425317 6.000404 6.669992 4.357947 8.059327 8.059529 2.527169 0.000000 3.723831 1.014810 4.143639 4.594227 3.360518 4.895251 2.102740 5.159085 2.727242 5.802350 5.853206 5.852744 6.001326 5.071159 7.023442 7.023063 7.545247 5.978782 2.574722 6.755638 5.717836 5.717007 7.058372 5.621349 0.000000 2.264385 1.020965 4.528254 3.971620 2.531099 4.773884 2.053240 5.860712 3.353778 4.857860 6.641126 6.640885 4.697861 3.549208 7.956326 7.956128 8.543142 5.850543 3.742097 5.919865 6.397282 6.396844 5.677211 3.936113 1.773581 0.000000 8.693091 7.754115 4.714873 6.792416 7.362855 5.488793 6.780945 3.451064 5.486174 7.822929 2.176800 3.919502 9.085594 9.434861 1.096124 3.439406 2.180550 5.326243 5.288940 7.749174 2.508496 5.015594 9.930424 10.485364 7.708776 8.659355 0.000000 8.693081 7.753632 4.714874 6.792707 7.362861 5.489147 6.780633 3.451066 5.485797 7.823424 3.919500 2.176800 9.086010 9.435043 3.439405 1.096124 2.180547 5.326886 5.288274 7.749869 5.015593 2.508499 9.930948 10.485519 7.708167 8.659036 4.348087 0.000000 9.680977 8.645774 5.448015 7.680781 8.298833 6.274481 7.665295 3.944473 6.269621 8.722654 3.445564 3.445564 10.047886 10.438686 2.182137 2.182136 1.095986 6.020760 5.976455 8.584183 4.351925 4.351925 10.891447 11.517503 8.539585 9.601005 2.514935 2.514932 0.000000 C15H12N2 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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,13,11,12,10,14,6,9,8,4,3,7,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s3s4;s2s5;s3;s3s7;s4;s8;s8;s10;s1s13;s11;s12;s15s16;s6;s9;s10;s11;s12;s13;s14;s2;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1852431 0.2442272 0.2183693 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= 8001 NPrTT= 41434 LenC2= 7177 LenP2D= 24078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.11D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.183889386470 -687.260598992021 -0.076709605551 -687.362297641022 -0.101698649001 -687.361962671168 0.000334969854 -687.391627387856 -0.029664716688 -687.393555813932 -0.001928426076 -687.393601370055 -0.000045556122 -687.393619069790 -0.000017699736 -687.393621010379 -0.000001940589 -687.393633500999 -0.000012490619 -687.393633819941 -0.000000318942 -687.393633744288 0.000000075652 -687.393633958819 -0.000000214530 -687.393633969649 -0.000000010830 -687.393633970438 -0.000000000789 -687.393633970525 -0.000000000087 -687.393633970519 0.000000000006 -687.393633971 17 6.838357280206e+02 -3.679219446510e+03 1.267046925514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182740738. IVT= 135328 IEndB= 135328 NGot= 2818572288 MDV= 2639538891 LenX= 2639538891 LenY= 2639500814 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.76D-15 1.11D-09 XBig12= 6.61D+02 1.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 1.31D+02 2.40D+00. 87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 5.81D-01 6.57D-02. 87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 2.94D-04 1.78D-03. 75 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 6.59D-08 2.62D-05. 12 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 5.96D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 1.74D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.832 -6.500 159.690 -0.007 0.014 110.055 510.196 -2.976 355.825 -0.013 0.040 211.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1411.800S Wed Aug 9 22:06:59 2017 -14.00229 -13.99998 -9.95044 -9.93592 -9.93509 -9.91990 -9.91965 -9.91524 -9.91416 -9.91407 -9.90544 -9.90533 -9.90492 -9.90370 -9.90369 -9.89720 -9.89317 -0.87071 -0.83179 -0.78122 -0.75875 -0.72504 -0.69797 -0.67165 -0.66562 -0.64822 -0.58365 -0.57716 -0.54247 -0.54214 -0.53003 -0.49046 -0.47674 -0.46466 -0.45283 -0.43254 -0.41913 -0.40422 -0.40082 -0.39071 -0.37677 -0.37116 -0.36941 -0.36434 -0.35407 -0.33649 -0.32109 -0.31443 -0.31211 -0.30117 -0.29193 -0.28302 -0.24232 -0.22530 -0.22330 -0.22071 -0.21032 -0.16670 -0.07677 -0.04606 -0.03555 -0.03526 -0.00060 0.04469 0.07105 0.09646 0.09739 0.10319 0.11400 0.12860 0.13065 0.13170 0.13291 0.14227 0.14334 0.15562 0.15799 0.15834 0.18555 0.19526 0.20625 0.20813 0.21403 0.21953 0.22197 0.23145 0.24904 0.25484 0.26061 0.26708 0.27280 0.28906 0.29016 0.29987 0.30531 0.30989 0.32220 0.32318 0.32834 0.33845 0.34567 0.35365 0.35822 0.35907 0.36904 0.37526 0.37771 0.38013 0.38788 0.39035 0.39812 0.40131 0.40764 0.42206 0.42565 0.42774 0.43821 0.44289 0.45114 0.45640 0.46572 0.46788 0.47346 0.48204 0.50223 0.53237 0.53488 0.55890 0.56246 0.57581 0.58407 0.60570 0.61514 0.61660 0.62269 0.63256 0.66153 0.66977 0.67526 0.68965 0.70391 0.72189 0.73479 0.74141 0.75221 0.78963 0.81207 0.82864 0.86923 0.90120 0.90823 0.91956 0.92832 0.94521 0.96158 0.97704 1.00419 1.03480 1.03824 1.04761 1.06051 1.10400 1.11398 1.12719 1.14903 1.15918 1.19866 1.21172 1.23312 1.25219 1.30839 1.31910 1.38153 1.41662 1.47687 1.50143 1.52805 22.26079 22.41348 22.47370 22.54583 22.55397 22.55957 22.61388 22.62452 22.67028 22.67168 22.68525 22.72808 22.73413 22.77972 22.79957 31.50068 31.55649 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 29 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.056180 -0.676688 0.338477 0.498223 -0.202217 -0.631458 0.412857 0.255039 -0.586934 -0.352424 -0.385410 -0.385406 -0.183965 -0.381565 -0.222076 -0.222076 -0.241475 0.250977 0.243946 0.245837 0.245048 0.245049 0.226543 0.238894 0.303988 0.343881 0.225731 0.225731 0.227653 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 N N C C C C C C C C C C C C C C C -0.056180 -0.028819 0.338477 0.498223 -0.202217 -0.380481 0.412857 0.255039 -0.342988 -0.106587 -0.140362 -0.140357 0.042577 -0.142671 0.003655 0.003656 -0.013821 0.00000 -7.60280090e-02 8.89875946e-02 -2.03431990e-04 2.75832243e+02 -6.49981216e+00 1.59690404e+02 -6.59817167e-03 1.40651036e-02 1.10055297e+02 -50.7456 -6.4339 -0.0007 -0.0005 0.0005 6.3635 12.3097 55.1459 68.3511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.7129 55.1315 68.3508 138.6075 170.8084 234.9052 238.2011 253.2909 278.8663 343.3902 395.5665 398.3276 441.7972 444.8578 502.1145 518.3217 540.0390 569.3040 587.3608 609.5500 622.7789 647.2126 656.2142 681.5244 705.3159 727.2059 768.3601 796.7067 806.4425 851.2690 860.3246 860.5301 871.7298 904.3636 920.5748 932.8422 972.7015 986.1302 987.7097 993.1801 1006.3267 1028.7033 1035.9279 1075.4500 1083.7697 1114.8965 1163.1593 1171.1101 1185.6543 1216.3809 1225.5965 1257.5043 1308.8298 1325.7615 1344.7743 1367.7115 1392.6657 1409.7627 1427.0186 1439.7956 1446.1906 1487.5094 1503.0620 1562.9859 1579.3546 1582.3678 1596.3450 1611.7307 1629.0360 3120.4171 3123.4912 3126.9073 3130.5966 3131.0155 3139.0335 3139.6748 3147.8774 3162.6561 3163.5962 3513.3343 3689.6179 3.9081 4.9631 4.8559 4.8693 4.3347 4.1603 5.3651 4.6638 3.6815 4.0858 1.3442 2.8301 3.8257 2.5241 6.4271 5.7034 3.9874 4.1244 5.0760 5.8199 1.5923 2.1401 6.6256 2.4065 1.7009 5.1751 1.9689 1.2966 2.8698 1.2678 1.4442 6.0595 2.0261 4.6365 1.5485 1.4629 1.3827 1.3738 6.1733 1.3079 2.5489 2.0664 2.2362 1.6030 1.9722 1.8392 1.8370 1.0531 1.1159 1.5917 2.1156 1.5854 1.3693 2.6652 3.3490 6.8600 2.0934 5.1683 2.2039 3.4023 3.1200 2.8444 4.4022 2.8026 5.4629 6.0174 1.8264 5.5988 5.5087 1.0843 1.0875 1.0876 1.0916 1.0913 1.0922 1.0925 1.0968 1.1017 1.0992 1.0470 1.1013 0.0059 0.0089 0.0134 0.0551 0.0745 0.1353 0.1794 0.1763 0.1687 0.2839 0.1239 0.2646 0.4399 0.2943 0.9547 0.9028 0.6852 0.7876 1.0318 1.2740 0.3639 0.5282 1.6810 0.6586 0.4985 1.6124 0.6848 0.4849 1.0996 0.5413 0.6298 2.6438 0.9072 2.2342 0.7732 0.7501 0.7708 0.7871 3.5483 0.7601 1.5208 1.2884 1.4139 1.0924 1.3648 1.3470 1.4644 0.8509 0.9242 1.3876 1.8723 1.4771 1.3820 2.7600 3.5683 7.5607 2.3922 6.0519 2.6442 4.1555 3.8447 3.7081 5.8597 4.0338 8.0284 8.8772 2.7422 8.5690 8.6132 6.2205 6.2511 6.2656 6.3032 6.3035 6.3408 6.3454 6.4035 6.4928 6.4818 7.6147 8.8334 0.0056 0.3624 0.3543 1.6654 4.7084 6.0208 1.6190 0.0170 7.9600 4.9939 135.6713 0.1123 0.6065 18.6673 5.3842 2.1210 0.4758 3.9462 13.7757 1.1242 31.7184 89.8210 8.0799 6.2960 55.1474 1.4664 39.8727 15.5875 22.5344 0.1259 1.8005 10.7483 64.8122 3.3635 1.7271 1.9358 0.0057 1.3444 1.2143 0.0646 3.6056 7.7880 1.5811 7.7356 11.1371 18.0099 2.6829 0.0234 2.6798 7.4691 3.0406 11.8639 0.5803 1.2109 0.8309 0.1307 43.9274 32.1116 7.0510 47.8673 4.2993 32.0002 55.0395 9.5447 28.7145 1.3416 196.2535 45.7961 203.2645 2.2544 9.3315 0.7619 10.0976 23.1197 20.8202 5.2221 40.1788 32.2166 30.3895 87.0189 44.9680 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 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