Gaussian 09 GINC-KIMIK2073 CBGUSER 000234501 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:17,16,13,14,11,12,15,9,8,7,10,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s3;s2s6;s1;s1s2;s4s5s7;s8;s8;s11;s12;s3s5;s13s14;s4;s9;s11;s12;s4;s15;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14433.inp" -scrdir="/scratch/" chk=000234501.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234501 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 17 6 8 9 7 9 6 15 10 17 21 10 15 7 10 11 12 18 13 19 14 20 16 23 16 24 22 25 26 27 28 1.4059 1.436 1.4428 1.404 1.3337 1.3736 1.3604 1.3662 1.4751 1.017 1.3834 1.3692 1.4389 1.4323 1.4075 1.4052 1.0814 1.3963 1.0876 1.3962 1.0944 1.3985 1.09 1.3986 1.0905 1.1042 1.0884 1.1075 1.1075 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 6 10 10 17 10 1 1 3 2 2 6 1 1 11 1 1 2 4 4 5 8 8 13 8 8 14 11 11 16 12 12 16 3 3 5 13 13 14 4 4 4 26 26 27 1 1 1 2 3 4 4 4 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 8 9 9 9 15 17 21 21 15 3 7 7 6 10 10 11 12 12 2 18 18 5 7 7 13 19 19 14 20 20 16 23 23 16 24 24 5 22 22 14 25 25 26 27 28 27 28 28 128.2077 105.7086 126.0806 105.8594 113.6958 121.9187 119.4716 118.6097 118.5676 130.4433 105.6575 123.8991 110.3895 132.1546 117.4559 118.9634 120.2787 120.7565 112.3832 121.4179 126.1935 120.3076 121.1379 118.5544 119.122 121.1219 119.7503 119.1179 120.7546 120.1218 120.5383 119.5165 119.9446 120.6002 119.4084 119.9914 127.8259 116.5599 115.6142 119.8614 120.0686 120.0695 110.9155 110.909 110.2521 106.5804 109.0428 109.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 6 6 9 9 6 6 8 8 9 9 7 7 15 15 6 6 17 17 21 21 10 10 10 21 21 21 15 15 10 10 1 1 3 3 2 2 6 6 1 1 12 12 1 1 11 11 8 8 19 19 8 8 20 20 11 11 23 23 12 12 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 9 9 6 6 15 15 10 10 10 10 17 17 17 17 17 17 10 10 15 15 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 7 3 7 11 12 11 12 2 18 2 18 6 10 1 18 1 7 5 22 5 7 5 7 26 27 28 26 27 28 4 7 3 22 2 10 2 10 4 5 4 5 13 19 13 19 14 20 14 20 16 23 16 23 16 24 16 24 14 25 14 25 13 25 13 25 -0.8629 178.9914 179.7466 -0.3991 -155.0884 25.3376 24.1856 -155.3884 0.2553 -178.9469 -179.1521 1.6457 -0.2758 179.6982 0.012 179.1684 179.3859 -0.4451 0.299 -179.7984 0.0882 -179.9257 -179.9968 -0.0107 58.9761 -59.2552 179.8609 -120.9396 120.8291 -0.0548 179.849 -0.1374 -0.0144 -179.9178 0.4315 -179.5468 -179.7021 0.3196 0.0361 -179.9776 -179.9913 -0.005 -178.8989 1.9816 0.673 -178.4465 179.1633 -1.7031 -0.4029 178.7307 -0.3821 179.9139 178.7497 -0.9543 -0.1619 179.8279 -179.3011 0.6887 -0.1723 -179.9088 179.5304 -0.2061 0.4493 -179.8143 -179.5404 0.1961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 6904 LenP2D= 23120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.64D-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 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00708 0.01250 0.01320 0.01660 0.01677 0.01696 0.01821 0.01870 0.01945 0.02028 0.02079 0.02084 0.02107 0.02113 0.02118 0.02125 0.02128 0.02139 0.02142 0.02456 0.03930 0.05004 0.07233 0.07418 0.13394 0.15545 0.15660 0.15998 0.15999 0.16000 0.16001 0.16003 0.16010 0.16033 0.16121 0.21760 0.21936 0.22003 0.22524 0.23327 0.24017 0.24716 0.24816 0.25002 0.25199 0.26726 0.30695 0.32858 0.32873 0.33284 0.33697 0.34228 0.34750 0.34832 0.34903 0.35035 0.35055 0.35652 0.35796 0.37172 0.39633 0.40394 0.41203 0.41570 0.43263 0.44681 0.44819 0.45659 0.45888 0.46119 0.46775 0.48719 0.50546 0.51502 0.51876 0.54286 0.57939 RFO step: Lambda=-1.13995185D-07. 1 2 3 0.00153279 0.00000122 0.00000000 0.00000069 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.67114 2.71739 2.67034 2.65697 2.53658 2.58476 2.58186 2.58341 2.77206 1.92924 2.60166 2.58576 2.68199 2.70012 2.67990 2.67847 2.05266 2.66502 2.06851 2.66601 2.06473 2.67163 2.06999 2.67122 2.06998 2.06796 2.06939 2.08724 2.08743 2.08275 2.23801 1.84342 2.20174 1.81545 1.95643 2.14710 2.03485 2.10124 2.05933 2.25825 1.83619 2.18874 1.94632 2.29086 2.04600 2.09027 2.09693 2.09599 1.98331 2.13084 2.16835 2.09137 2.11953 2.07228 2.09102 2.10838 2.08353 2.08433 2.08452 2.11399 2.10259 2.08328 2.09724 2.10933 2.07859 2.09526 2.24358 2.02262 2.01698 2.08286 2.09896 2.10133 1.93732 1.93807 1.89969 1.87474 1.90694 1.90666 -0.01200 3.12576 3.13391 -0.01151 -2.79282 0.35037 0.34363 -2.79638 0.00800 -3.09541 -3.12940 0.05039 -0.00711 3.13839 -0.00068 3.10177 3.13034 -0.00672 0.00443 -3.13939 -0.00019 3.14140 -3.14052 0.00107 1.03627 -1.04797 3.13568 -2.10663 2.09232 -0.00722 3.13971 -0.00188 -0.00033 -3.13970 0.01194 -3.13296 -3.13329 0.00500 -0.00432 3.13727 3.14136 -0.00024 -3.11582 0.05051 0.02418 -3.09267 3.12454 -0.04496 -0.01545 3.09823 -0.01431 3.14110 3.10290 -0.02488 -0.00321 3.13931 -3.11641 0.02611 -0.00418 -3.13653 3.12349 -0.00886 0.01302 -3.13783 -3.12951 0.00282 -0.00005 -0.00005 0.00004 0.00007 -0.00002 0.00008 0.00002 0.00004 -0.00001 0.00003 0.00007 0.00007 -0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00006 -0.00005 -0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00010 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00007 -0.00001 0.00006 -0.00012 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 0.00010 -0.00005 -0.00005 0.00007 0.00006 -0.00015 0.00000 0.00001 -0.00001 0.00003 0.00009 -0.00012 0.00002 -0.00007 0.00005 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00007 0.00029 0.00007 0.00029 -0.00142 -0.00158 -0.00142 -0.00158 -0.00031 0.00001 -0.00031 0.00001 0.00002 -0.00002 0.00018 -0.00014 0.00022 -0.00004 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00006 -0.00011 -0.00014 -0.00013 -0.00016 -0.00019 -0.00018 0.00004 -0.00001 -0.00001 0.00005 -0.00020 -0.00017 0.00001 0.00004 -0.00002 0.00003 -0.00005 -0.00001 -0.00012 -0.00008 0.00004 0.00008 0.00006 0.00010 -0.00010 -0.00006 0.00004 0.00001 0.00000 -0.00003 0.00008 0.00006 0.00004 0.00003 -0.00007 -0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00013 -0.00009 0.00023 0.00012 -0.00009 0.00013 0.00000 0.00004 -0.00002 0.00006 0.00010 0.00011 -0.00008 -0.00007 0.00000 0.00005 0.00001 -0.00003 0.00003 0.00000 0.00003 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00012 0.00006 -0.00018 0.00012 -0.00002 0.00008 -0.00024 0.00016 -0.00009 -0.00002 0.00005 -0.00003 -0.00007 0.00000 0.00007 0.00013 -0.00007 -0.00006 -0.00017 -0.00018 0.00036 -0.00004 0.00001 0.00003 0.00003 0.00003 -0.00007 0.00003 -0.00014 0.00011 0.00001 -0.00004 0.00002 0.00001 -0.00006 0.00005 0.00004 0.00007 -0.00011 -0.00003 0.00000 0.00003 -0.00007 -0.00002 -0.00008 0.00012 0.00003 0.00002 0.00037 0.00022 -0.00006 -0.00021 -0.00100 -0.00100 -0.00048 -0.00048 0.00033 0.00001 -0.00009 -0.00041 0.00015 0.00020 -0.00030 0.00002 -0.00036 -0.00019 0.00061 -0.00083 -0.00008 0.00001 -0.00004 0.00005 -0.00038 -0.00047 -0.00043 -0.00042 -0.00051 -0.00047 0.00031 0.00023 -0.00065 0.00078 0.00004 0.00000 -0.00010 -0.00014 -0.00002 0.00007 0.00003 0.00012 0.00008 0.00019 0.00008 0.00019 -0.00008 -0.00006 -0.00008 -0.00006 0.00000 -0.00003 -0.00011 -0.00014 -0.00001 0.00002 -0.00001 0.00001 -0.00008 -0.00008 -0.00005 -0.00005 0.00008 0.00008 0.00005 0.00005 -0.00008 -0.00006 0.00013 0.00011 -0.00006 0.00015 0.00002 0.00006 -0.00003 0.00008 0.00011 0.00012 -0.00014 -0.00009 0.00003 0.00008 -0.00001 -0.00004 0.00004 -0.00001 0.00004 0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00011 0.00002 -0.00014 0.00005 -0.00003 0.00014 -0.00036 0.00022 -0.00008 -0.00003 0.00005 -0.00002 -0.00003 -0.00005 0.00009 0.00023 -0.00012 -0.00012 -0.00009 -0.00012 0.00021 -0.00003 0.00002 0.00001 0.00007 0.00012 -0.00019 0.00005 -0.00021 0.00016 0.00002 -0.00007 0.00004 0.00004 -0.00010 0.00006 0.00002 0.00006 -0.00008 -0.00006 0.00001 0.00006 -0.00008 -0.00003 -0.00010 0.00015 0.00004 0.00003 0.00044 0.00051 0.00001 0.00008 -0.00242 -0.00258 -0.00191 -0.00207 0.00002 0.00002 -0.00039 -0.00040 0.00017 0.00018 -0.00012 -0.00012 -0.00015 -0.00023 0.00064 -0.00086 -0.00011 0.00002 -0.00003 0.00011 -0.00049 -0.00061 -0.00056 -0.00058 -0.00070 -0.00065 0.00035 0.00022 -0.00066 0.00084 -0.00016 -0.00017 -0.00009 -0.00010 -0.00003 0.00010 -0.00002 0.00011 -0.00004 0.00012 0.00012 0.00028 -0.00002 0.00003 -0.00018 -0.00012 0.00004 -0.00002 -0.00011 -0.00017 0.00007 0.00009 0.00003 0.00004 -0.00014 -0.00010 -0.00008 -0.00004 0.00009 0.00004 0.00007 0.00003 2.67106 2.71733 2.67047 2.65708 2.53652 2.58491 2.58189 2.58347 2.77203 1.92932 2.60177 2.58588 2.68186 2.70003 2.67993 2.67854 2.05265 2.66498 2.06855 2.66600 2.06477 2.67169 2.07000 2.67119 2.07001 2.06794 2.06940 2.08719 2.08740 2.08276 2.23813 1.84344 2.20161 1.81550 1.95640 2.14723 2.03450 2.10145 2.05925 2.25821 1.83624 2.18872 1.94629 2.29081 2.04608 2.09050 2.09681 2.09587 1.98322 2.13072 2.16856 2.09134 2.11955 2.07230 2.09109 2.10850 2.08334 2.08438 2.08432 2.11415 2.10261 2.08321 2.09728 2.10937 2.07849 2.09532 2.24360 2.02268 2.01690 2.08279 2.09896 2.10139 1.93724 1.93805 1.89959 1.87490 1.90698 1.90669 -0.01156 3.12627 3.13392 -0.01143 -2.79524 0.34779 0.34172 -2.79844 0.00802 -3.09539 -3.12979 0.04999 -0.00694 3.13857 -0.00080 3.10165 3.13019 -0.00695 0.00507 -3.14025 -0.00030 3.14142 -3.14054 0.00118 1.03579 -1.04858 3.13512 -2.10721 2.09161 -0.00787 3.14006 -0.00166 -0.00099 -3.13886 0.01178 -3.13313 -3.13338 0.00490 -0.00436 3.13736 3.14134 -0.00013 -3.11585 0.05063 0.02431 -3.09239 3.12453 -0.04492 -0.01563 3.09811 -0.01427 3.14107 3.10279 -0.02505 -0.00314 3.13940 -3.11638 0.02616 -0.00433 -3.13663 3.12340 -0.00890 0.01311 -3.13779 -3.12944 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000021 0.007160 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600899e-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 R30 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 17 6 8 9 7 9 6 15 10 17 21 10 15 7 10 11 12 18 13 19 14 20 16 23 16 24 22 25 26 27 28 1.4135 1.438 1.4131 1.406 1.3423 1.3678 1.3663 1.3671 1.4669 1.0209 1.3767 1.3683 1.4192 1.4288 1.4181 1.4174 1.0862 1.4103 1.0946 1.4108 1.0926 1.4138 1.0954 1.4135 1.0954 1.0943 1.0951 1.1045 1.1046 1.1021 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 8 7 6 10 10 17 10 1 1 3 2 2 6 1 1 11 1 1 2 4 4 5 8 8 13 8 8 14 11 11 16 12 12 16 3 3 5 13 13 14 4 4 4 26 26 27 1 1 1 2 3 4 4 4 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 8 9 9 9 15 17 21 21 15 3 7 7 6 10 10 11 12 12 2 18 18 5 7 7 13 19 19 14 20 20 16 23 23 16 24 24 5 22 22 14 25 25 26 27 28 27 28 28 128.2288 105.6202 126.1505 104.0179 112.0951 123.0195 116.5885 120.3919 117.9907 129.3881 105.2057 125.4058 111.516 131.2567 117.2269 119.7635 120.1451 120.0914 113.6353 122.088 124.2374 119.8267 121.4403 118.733 119.8065 120.8011 119.3774 119.4234 119.4343 121.1225 120.4695 119.3629 120.1629 120.8559 119.0947 120.0494 128.5476 115.8876 115.5647 119.3389 120.2613 120.3976 111.0004 111.0434 108.8443 107.4149 109.2594 109.2438 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 6 6 9 9 6 6 8 8 9 9 7 7 15 15 6 6 17 17 21 21 10 10 10 21 21 21 15 15 10 10 1 1 3 3 2 2 6 6 1 1 12 12 1 1 11 11 8 8 19 19 8 8 20 20 11 11 23 23 12 12 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 9 9 6 6 15 15 10 10 10 10 17 17 17 17 17 17 10 10 15 15 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 3 7 3 7 11 12 11 12 2 18 2 18 6 10 1 18 1 7 5 22 5 7 5 7 26 27 28 26 27 28 4 7 3 22 2 10 2 10 4 5 4 5 13 19 13 19 14 20 14 20 16 23 16 23 16 24 16 24 14 25 14 25 13 25 13 -0.6874 179.093 179.5599 -0.6597 -160.0168 20.0744 19.6883 -160.2205 0.4582 -177.3536 -179.3012 2.8869 -0.4074 179.8165 -0.0392 177.7183 179.3551 -0.3848 0.2541 -179.8739 -0.0108 179.989 -179.9383 0.0615 59.3741 -60.044 179.6614 -120.7011 119.8809 -0.4138 179.8921 -0.1077 -0.0191 -179.8915 0.684 -179.5053 -179.5242 0.2865 -0.2477 179.7521 179.9866 -0.0137 -178.5231 2.8943 1.3857 -177.1969 179.0232 -2.5759 -0.8853 177.5157 -0.8199 179.9716 177.7829 -1.4256 -0.1839 179.8695 -178.5571 1.4963 -0.2396 -179.7097 178.9625 -0.5076 0.7462 -179.7844 -179.3077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:17,16,13,14,11,12,15,9,8,7,10,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s3;s2s6;s1;s1s2;s4s5s7;s8;s8;s11;s12;s3s5;s13s14;s4;s9;s11;s12;s4;s15;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307827 0.000000 2.523640 3.645761 0.000000 4.703070 3.083741 4.234454 0.000000 4.139329 3.782331 2.451496 2.384912 0.000000 1.405850 2.334403 1.373645 3.719721 2.757735 0.000000 2.266898 1.404003 2.482377 2.437575 2.420695 1.438924 0.000000 1.435962 3.680960 3.186212 6.112062 5.279416 2.556492 3.676154 0.000000 1.442790 1.333743 3.626129 4.336859 4.547438 2.270768 2.184848 2.565908 0.000000 3.610137 2.592709 2.868447 1.366171 1.383419 2.454107 1.432341 4.955733 3.598587 0.000000 2.449589 4.299263 4.516591 7.056209 6.497566 3.758600 4.653942 1.407497 3.010125 6.020029 0.000000 2.464013 4.742738 3.101128 6.757923 5.476027 3.058435 4.410307 1.405198 3.790804 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3.408981 8.337734 2.231846 0.000000 2.705698 4.794143 2.432857 6.347946 4.805718 2.782858 4.173737 2.178353 4.095899 5.024981 3.439391 1.094436 3.900065 2.163503 3.671556 3.418505 7.411133 4.707038 4.345074 0.000000 4.775791 2.774151 4.826684 1.017045 3.301982 4.050772 2.629357 6.211611 4.104669 2.065915 7.002285 7.025763 8.381001 8.400086 4.429979 9.003506 2.155705 4.864207 6.712723 6.748996 0.000000 4.594049 5.208986 2.100716 4.480737 2.097861 3.291126 3.827164 5.255317 5.535169 3.343264 6.582908 4.932828 7.459949 6.067375 1.104162 7.244515 4.801716 6.584655 7.081203 4.043482 5.369608 0.000000 4.600379 6.357603 6.494789 9.188433 8.601103 5.880669 6.801455 3.405853 5.044902 8.165691 2.153498 3.895720 1.090015 3.408632 7.828871 2.160041 10.580762 4.576245 2.473083 4.990049 9.090418 8.488826 0.000000 4.613124 6.890851 4.811205 8.783020 7.237652 5.113824 6.507842 3.403325 5.900055 7.465684 3.894932 2.152643 3.409420 1.090543 6.027236 2.161101 9.876811 6.165852 4.982276 2.480927 9.121490 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AuxInfo=1/0/N:17,16,13,14,11,12,15,9,8,7,10,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s3;s2s6;s1;s1s2;s4s5s7;s8;s8;s11;s12;s3s5;s13s14;s4;s9;s11;s12;s4;s15;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306397 0.000000 2.514479 3.648121 0.000000 4.687644 3.071046 4.236559 0.000000 4.129443 3.772795 2.463533 2.374146 0.000000 1.413506 2.335563 1.367796 3.699742 2.740553 0.000000 2.250472 1.406008 2.476794 2.438907 2.414188 1.419250 0.000000 1.437980 3.681451 3.172150 6.098663 5.271996 2.565411 3.661169 0.000000 1.413083 1.342301 3.596209 4.323543 4.522937 2.251764 2.166316 2.542038 0.000000 3.593385 2.582245 2.869649 1.367083 1.376737 2.431343 1.428839 4.940730 3.576945 0.000000 2.470542 4.315568 4.537412 7.070962 6.525101 3.797098 4.666620 1.418143 3.004385 6.035859 0.000000 2.474644 4.757614 3.050107 6.741030 5.447485 3.053853 4.393652 1.417384 3.786396 5.457454 2.456768 0.000000 3.759726 5.716850 5.506121 8.423404 7.693032 4.994290 5.997767 2.447087 4.402490 7.331264 1.410268 2.829953 0.000000 3.759720 6.054312 4.367045 8.148894 6.806618 4.456233 5.787473 2.442128 4.964461 6.864177 2.821542 1.410792 2.440331 0.000000 3.644559 4.093310 1.366264 3.607832 1.368325 2.267906 2.706183 4.501241 4.447542 2.352867 5.843456 4.397709 6.860764 5.685219 0.000000 4.270001 6.466230 5.446327 8.906338 7.823503 5.269259 6.477196 2.832158 5.223209 7.696486 2.451451 2.456431 1.413767 1.413548 6.803311 0.000000 6.044721 4.537922 5.170762 1.466910 2.851420 4.921603 3.804737 7.421218 5.779631 2.491247 8.460907 7.930319 9.788577 9.335383 4.219567 10.187648 0.000000 2.192588 2.149953 4.598147 5.220847 5.601931 3.289864 3.221451 2.849059 1.086221 4.604994 2.795934 4.207976 4.124729 5.180118 5.518807 5.157485 6.687649 0.000000 2.710609 4.007090 5.051555 6.935167 6.746765 4.083487 4.651881 2.190672 2.713766 6.058862 1.094608 3.453054 2.168310 3.915587 6.262018 3.437304 8.368325 2.201001 0.000000 2.692778 4.788865 2.319805 6.300804 4.734468 2.736789 4.127410 2.173673 4.074099 4.966618 3.442111 1.092607 3.922208 2.185766 3.576853 3.451006 7.365696 4.711951 4.351252 0.000000 4.711717 2.710163 4.791967 1.020911 3.276391 3.989843 2.587492 6.149594 4.047289 2.039736 6.962304 6.970924 8.354321 8.360542 4.391401 8.981686 2.170109 4.797520 6.681495 6.672377 0.000000 4.570542 5.186820 2.090398 4.460239 2.088581 3.260909 3.800239 5.234317 5.489031 3.322094 6.600147 4.873109 7.486694 6.026543 1.094316 7.249747 4.805955 6.546470 7.121215 3.928390 5.328776 0.000000 4.636783 6.388089 6.534945 9.221271 8.650220 5.936243 6.830804 3.436542 5.058467 8.200162 2.168799 3.925286 1.095393 3.436194 7.876705 2.180567 10.618305 4.583131 2.484467 5.017421 9.066584 8.531968 0.000000 4.637872 6.920704 4.764399 8.772745 7.209017 5.118710 6.501268 3.431014 5.913621 7.447319 3.916884 2.166355 3.435495 1.095389 5.983896 2.179149 9.866743 6.204519 5.010823 2.508382 9.078289 6.139120 4.345786 0.000000 5.365051 7.552415 6.445296 9.995652 8.855941 6.344809 7.569258 3.927231 6.295423 8.775079 3.443521 3.448112 2.181356 2.182616 7.787710 1.095074 11.266079 6.168140 4.339515 4.357232 10.076738 8.160189 2.516029 2.516169 0.000000 6.334718 5.038662 5.210980 2.129106 2.848250 5.137674 4.173162 7.654093 6.207644 2.823659 8.708606 8.098632 10.002941 9.477601 4.150922 10.356087 1.104521 7.157950 8.649589 7.503134 2.902889 4.593250 10.842873 9.969629 11.417938 0.000000 6.342050 5.037676 5.217101 2.129716 2.857616 5.143212 4.176582 7.666813 6.209905 2.828596 8.806555 8.022608 10.088117 9.415429 4.159367 10.368605 1.104621 7.150011 8.819887 7.351564 2.899582 4.602343 10.975309 9.855184 11.430056 1.780580 0.000000 6.783810 5.008999 6.170830 2.100227 3.926767 5.780913 4.537795 8.198424 6.322603 3.374476 9.144462 8.817337 10.509223 10.226650 5.290823 11.005873 1.102144 7.129551 8.944236 8.317403 2.345034 5.906437 11.281666 10.811144 12.094489 1.799377 1.799285 0.000000 1.4519082 0.2489330 0.2142259 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= 6900 LenP2D= 23122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.02D-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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.459268450362 -736.454379502409 0.004888947952 -736.616723412415 -0.162343910005 -736.620783226278 -0.004059813863 -736.668338136101 -0.047554909823 -736.672259756675 -0.003921620574 -736.672778424987 -0.000518668312 -736.672821112882 -0.000042687894 -736.672826352663 -0.000005239781 -736.672842592164 -0.000016239501 -736.672842650404 -0.000000058240 -736.672842849538 -0.000000199133 -736.672842955398 -0.000000105861 -736.672842963535 -0.000000008137 -736.672842964022 -0.000000000487 -736.672842964058 -0.000000000036 -736.672842964068 -0.000000000009 -736.672842964088 -0.000000000020 -736.672842964 18 7.332897752196e+02 -3.907029695954e+03 1.340496063714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37633973e-01 7.78643448e-01 7.21516529e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005086562 0.010446591 0.000797617 0.007892993 0.005872700 0.000462518 -0.010918052 0.002456938 0.000544023 0.012842721 -0.007190633 -0.000775364 0.004048874 0.004598187 0.000363722 0.018147850 -0.000868438 0.000705875 -0.014485163 -0.006257820 -0.000479041 0.012390529 0.005085098 0.000107461 -0.003857426 -0.022818053 -0.003090210 -0.007937808 -0.000201668 0.000135405 0.002568591 0.002595999 -0.000299575 0.008887524 -0.008123720 0.003965995 -0.006724577 0.008109089 -0.002665672 -0.003293050 -0.008549196 0.002225305 0.003221653 0.001480162 -0.000075795 -0.010938373 -0.003116669 -0.000131049 -0.002381533 -0.005547419 -0.000426250 -0.001085922 0.003226739 0.001308293 0.001906653 0.003634771 -0.002076642 0.001021659 0.002409080 -0.001405349 -0.005347494 0.002031454 0.000206381 -0.001170775 0.006401208 0.000548351 -0.002386563 0.002538440 -0.001295142 -0.000752777 -0.002899380 0.001061090 -0.004586804 -0.000964260 -0.000223782 -0.000594639 0.001439200 0.001027305 -0.000566591 0.001570594 -0.000748369 -0.000988063 0.002641007 0.000232899 0.022818053 0.005690013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.675850321948 -736.675907752680 -0.000057430732 -736.675907244699 0.000000507982 -736.675953138286 -0.000045893588 -736.675953182480 -0.000000044194 -736.675953399625 -0.000000217145 -736.675953505356 -0.000000105731 -736.675953508698 -0.000000003342 -736.675953509279 -0.000000000581 -736.675953509357 -0.000000000078 -736.675953509368 -0.000000000011 -736.675953509 11 7.332144129332e+02 -3.906363023204e+03 1.340169073598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.079499 -14.033075 -14.010801 -14.002360 -13.995602 -9.990789 -9.978964 -9.974185 -9.966842 -9.960958 -9.939042 -9.930742 -9.921434 -9.918832 -9.915439 -9.914398 -9.910864 -0.961255 -0.906197 -0.869730 -0.841989 -0.799663 -0.778523 -0.711252 -0.691146 -0.687750 -0.648782 -0.604212 -0.593712 -0.589908 -0.550860 -0.539751 -0.516060 -0.485475 -0.468883 -0.461966 -0.445170 -0.429854 -0.420866 -0.408089 -0.399395 -0.397379 -0.394451 -0.384241 -0.379427 -0.358401 -0.356674 -0.333870 -0.330177 -0.313957 -0.312165 -0.274620 -0.260954 -0.246512 -0.236865 -0.233571 -0.215886 -0.201763 -0.193238 -0.072233 -0.051379 -0.048628 -0.030188 -0.001524 0.058340 0.076605 0.089837 0.091103 0.098157 0.100985 0.117721 0.124383 0.126289 0.129478 0.134696 0.153508 0.162609 0.163630 0.173475 0.180532 0.186056 0.199515 0.202877 0.210099 0.224900 0.228060 0.234146 0.236625 0.243159 0.251576 0.269914 0.272780 0.274106 0.279400 0.290926 0.297467 0.298581 0.303659 0.310363 0.318587 0.321315 0.332109 0.334199 0.342510 0.355189 0.361651 0.368190 0.379515 0.384021 0.388509 0.396323 0.400922 0.405099 0.413688 0.427696 0.432171 0.433779 0.447346 0.461061 0.472269 0.477018 0.482906 0.499875 0.516728 0.536204 0.557784 0.571270 0.581712 0.586803 0.598208 0.610630 0.617652 0.621228 0.644780 0.649370 0.653872 0.671203 0.691065 0.699981 0.713159 0.732588 0.744495 0.797289 0.815877 0.842027 0.851944 0.874718 0.889146 0.902251 0.925640 0.937945 0.947928 0.953424 0.991969 0.995897 1.033176 1.051461 1.052998 1.054610 1.077425 1.117331 1.131015 1.149722 1.186295 1.195177 1.226802 1.241079 1.276903 1.337333 1.364218 1.415843 1.442785 1.494058 1.497423 1.545111 22.278469 22.370213 22.465105 22.497347 22.539774 22.542215 22.547231 22.594313 22.624748 22.672197 22.724423 22.764188 31.478714 31.482915 31.525862 31.553217 31.563833 22.044742 22.045999 22.047043 22.045933 22.046042 15.955620 15.953273 15.954932 15.956806 15.956230 15.950666 15.958361 15.954540 15.955805 15.955673 15.956103 15.954070 1.790208 1.847646 1.926281 1.958878 2.070012 1.657769 1.804917 1.719577 1.617533 1.631891 1.658042 1.652674 1.665989 1.616080 1.529165 1.380296 1.579259 1.355669 1.692547 1.433985 1.171333 1.435617 1.365371 1.457981 1.258272 1.373016 1.381218 1.363207 1.155664 1.154203 1.122431 1.411339 1.370873 1.323650 1.419489 1.975862 1.451458 1.160140 1.932280 1.436542 1.928726 1.678276 1.608997 1.754170 1.400142 1.815205 1.913316 1.419187 1.436090 1.500302 1.762522 1.440532 2.091050 1.752630 1.263590 1.243370 1.417854 1.298550 1.942700 1.578642 1.689600 1.484079 1.005847 1.542008 1.696803 1.502757 1.410791 1.473712 1.334161 1.481815 1.394286 1.217689 1.955661 1.187475 1.384133 1.550716 1.417804 1.532491 1.412263 1.690296 1.662905 1.907732 1.866311 1.648932 1.769814 1.457183 1.619776 1.635711 1.947747 1.517584 2.233984 1.683488 2.123860 1.762038 1.772340 2.385691 2.107543 2.091459 2.261028 1.851604 2.085222 1.718623 2.040352 2.361309 1.835405 2.277269 2.555852 2.440994 2.127920 2.987914 3.232291 2.126062 2.319303 2.201326 2.978705 2.426513 2.107568 2.308018 2.077593 2.093217 2.350941 2.823814 2.084922 2.164832 2.103246 2.512596 2.696515 2.503742 2.754054 2.767751 2.756955 2.799710 2.770833 2.656560 2.824850 2.893766 2.865932 2.686823 2.774365 2.811212 2.989098 2.554702 2.737820 2.715264 2.774197 2.667298 2.760751 2.784212 2.790570 2.746094 2.705733 2.842820 3.826821 3.695715 3.895393 4.036860 3.390874 4.170445 57.409010 57.409091 57.400382 57.397880 57.404316 57.395109 57.406061 57.403900 57.393001 57.396966 57.395276 57.381954 80.071358 80.070840 80.070866 80.070205 80.069178 7.332144129332D+02 PT1768.400S 2017-12-18T14:05:40.000+01:00 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.274215 -0.064682 -0.049012 -0.359208 -0.064765 0.114215 -0.110915 0.455729 -0.234053 0.186346 -0.372149 -0.347588 -0.228429 -0.226004 -0.372866 -0.244295 -0.604303 0.267044 0.239550 0.297603 0.336137 0.238982 0.233054 0.235403 0.235905 0.250889 0.250621 0.211006 0.00000 -9.99079 -9.97896 -9.97419 -9.96684 -9.96096 -9.93904 -9.93074 -9.92143 -9.91883 -9.91544 -9.91440 -9.91086 -0.96126 -0.90620 -0.86973 -0.84199 -0.79966 -0.77852 -0.71125 -0.69115 -0.68775 -0.64878 -0.60421 -0.59371 -0.58991 -0.55086 -0.53975 -0.51606 -0.48548 -0.46888 -0.46197 -0.44517 -0.42985 -0.42087 -0.40809 -0.39940 -0.39738 -0.39445 -0.38424 -0.37943 -0.35840 -0.35667 -0.33387 -0.33018 -0.31396 -0.31216 -0.27462 -0.26095 -0.24651 -0.23686 -0.23357 -0.21589 -0.20176 -0.19324 -0.07223 -0.05138 -0.04863 -0.03019 -0.00152 0.05834 0.07660 0.08984 0.09110 0.09816 0.10098 0.11772 0.12438 0.12629 0.12948 0.13470 0.15351 0.16261 0.16363 0.17348 0.18053 0.18606 0.19951 0.20288 0.21010 0.22490 0.22806 0.23415 0.23662 0.24316 0.25158 0.26991 0.27278 0.27411 0.27940 0.29093 0.29747 0.29858 0.30366 0.31036 0.31859 0.32132 0.33211 0.33420 0.34251 0.35519 0.36165 0.36819 0.37952 0.38402 0.38851 0.39632 0.40092 0.40510 0.41369 0.42770 0.43217 0.43378 0.44735 0.46106 0.47227 0.47702 0.48291 0.49988 0.51673 0.53620 0.55778 0.57127 0.58171 0.58680 0.59821 0.61063 0.61765 0.62123 0.64478 0.64937 0.65387 0.67120 0.69107 0.69998 0.71316 0.73259 0.74449 0.79729 0.81588 0.84203 0.85194 0.87472 0.88915 0.90225 0.92564 0.93794 0.94793 0.95342 0.99197 0.99590 1.03318 1.05146 1.05300 1.05461 1.07742 1.11733 1.13102 1.14972 1.18630 1.19518 1.22680 1.24108 1.27690 1.33733 1.36422 1.41584 1.44278 1.49406 1.49742 1.54511 22.27847 22.37021 22.46510 22.49735 22.53977 22.54221 22.54723 22.59431 22.62475 22.67220 22.72442 22.76419 31.47871 31.48291 31.52586 31.55322 31.56383 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07950 -14.03308 -14.01080 -14.00236 -13.99560 -9.99079 -9.97896 -9.97419 -9.96684 -9.96096 -9.93904 -9.93074 -9.92143 -9.91883 -9.91544 -9.91440 -9.91086 -0.96126 -0.90620 -0.86973 -0.84199 -0.79966 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.15920 0.83098 0.82914 0.73236 0.98382 0.98416 1.11928 0.10939 0.08761 0.42300 1.15982 0.83026 0.88761 0.77769 0.98437 1.04179 0.87686 0.03704 0.18040 0.29631 1.15974 0.83031 0.88502 0.74705 1.06442 0.97551 0.89307 0.13975 0.05181 0.31152 1.15908 0.83124 0.81900 0.71122 0.95032 0.98791 1.18718 0.08171 0.16673 0.46575 1.15971 0.83037 0.88267 0.73744 1.09986 0.94787 0.89274 0.19530 -0.00677 0.32092 1.17427 0.81405 0.76484 0.27613 0.85460 0.89569 0.84246 0.04909 -0.00887 0.20997 1.17419 0.81396 0.75083 0.39498 0.92498 0.84812 0.87204 -0.00960 0.09207 0.24965 1.17437 0.81412 0.76503 0.31535 0.79784 0.94501 0.83482 -0.08531 -0.16752 0.16325 1.17439 0.81417 0.77768 0.44312 0.88799 0.85954 0.82438 0.12135 0.12193 0.21618 1.17438 0.81404 0.77609 0.26202 0.89503 0.88369 0.78154 0.06302 -0.01673 0.18325 1.17434 0.81409 0.74946 0.54797 0.91822 0.91552 0.79549 0.03100 0.17290 0.23877 1.17436 0.81405 0.75388 0.55812 0.94681 0.91013 0.76757 0.06423 0.12906 0.22569 1.17441 0.81414 0.75517 0.53327 0.92121 0.91477 0.76920 0.05640 0.06006 0.22942 1.17442 0.81412 0.75584 0.53675 0.91371 0.92711 0.76257 -0.01946 0.13143 0.23110 1.17446 0.81420 0.78260 0.47160 0.84112 0.96244 0.75203 0.21446 0.15323 0.21279 1.17441 0.81417 0.75555 0.53247 0.93873 0.89734 0.76888 0.13882 0.00023 0.22186 1.17425 0.81443 0.73548 0.68551 0.78324 0.93578 0.96719 0.10054 0.17282 0.23210 0.51320 0.22252 0.51627 0.25212 0.50597 0.18715 0.48923 0.17345 0.51591 0.24096 0.51562 0.25481 0.51524 0.25339 0.51533 0.25219 0.50886 0.24044 0.50893 0.24100 0.51234 0.27796 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.258962 -0.072151 -0.058203 -0.360140 -0.060107 0.127766 -0.111227 0.443039 -0.240730 0.183673 -0.357782 -0.343897 -0.228043 -0.227596 -0.378943 -0.242476 -0.601339 0.264277 0.231609 0.306872 0.337323 0.243133 0.229572 0.231376 0.232477 0.250701 0.250079 0.209698 0.00000 -2.12178919e-01 7.50814314e-01 3.63077240e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5393 1.9084 0.0923 1.9853 -74.2209 -95.6567 -102.8073 3.1489 0.7180 -2.6575 16.6741 -4.7618 -11.9123 3.1489 0.7180 -2.6575 18.1517 -3.4746 -2.0163 -26.6597 33.3350 -4.4509 4.3720 -0.6223 0.0881 8.8596 -4513.6317 -942.6367 -141.4758 206.3845 29.9827 -13.8056 6.2563 -8.7774 19.4011 -1009.3599 -1000.1619 -199.3418 -30.0540 -4.4208 -4.7038 0 -736.6759535 7.354E-9 4.262E-5 12.3967523,-3.540252,-8.8565003,2.3411465,0.5338376,-1.9757792 C01 [X(C12H11N5)] -0.2121789 0.7508143 0.0363077 @ -0.000001112 -0.000136672 -0.000014546 -0.000045858 0.000024358 -0.000007376 -0.000041146 -0.000067595 0.000018084 0.000108141 -0.000032865 -0.000013180 0.000069763 -0.000036942 0.000013649 0.000031795 0.000146860 0.000003831 0.000009009 -0.000116457 0.000007887 0.000057528 0.000089387 0.000017017 0.000040173 0.000110919 -0.000002386 -0.000079551 0.000089865 0.000018161 -0.000043773 -0.000037669 0.000022744 -0.000045841 -0.000032596 -0.000005395 0.000024410 0.000020270 -0.000008731 -0.000000889 0.000031410 -0.000011357 -0.000056050 -0.000037724 -0.000071149 0.000011469 -0.000029357 0.000013708 0.000004865 -0.000033485 -0.000005467 -0.000027641 -0.000022074 0.000005576 -0.000004578 0.000006496 -0.000017888 0.000028391 0.000001625 -0.000001396 -0.000047941 0.000026627 0.000004958 0.000011489 -0.000002944 0.000023888 0.000005110 0.000002394 0.000001893 0.000009371 -0.000006703 0.000003685 0.000000222 0.000002047 0.000003993 -0.000010335 0.000015173 0.000003589 -0.000004705 0.000017398 -0.000000006 -0.000002315 0.000008254 -0.000003785 214.1618999999999 AuxInfo=1/0/N:17,16,13,14,11,12,15,9,8,7,10,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s3;s2s6;s1;s1s2;s4s5s7;s8;s8;s11;s12;s3s5;s13s14;s4;s9;s11;s12;s4;s15;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000234501 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:17,16,13,14,11,12,15,9,8,7,10,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s3;s2s6;s1;s1s2;s4s5s7;s8;s8;s11;s12;s3s5;s13s14;s4;s9;s11;s12;s4;s15;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15026.inp" -scrdir="/scratch/" chk=000234501-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234501 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000165 0.000046 0.164491 0.032691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.473822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.3035831655 192 452 192 59 59 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 0 214.1618999999999 AuxInfo=1/0/N:17,16,13,14,11,12,15,9,8,7,10,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s3;s2s6;s1;s1s2;s4s5s7;s8;s8;s11;s12;s3s5;s13s14;s4;s9;s11;s12;s4;s15;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306397 0.000000 2.514479 3.648121 0.000000 4.687644 3.071046 4.236560 0.000000 4.129442 3.772795 2.463532 2.374146 0.000000 1.413506 2.335564 1.367796 3.699742 2.740552 0.000000 2.250472 1.406008 2.476794 2.438907 2.414188 1.419250 0.000000 1.437980 3.681452 3.172150 6.098664 5.271996 2.565411 3.661169 0.000000 1.413083 1.342301 3.596209 4.323544 4.522937 2.251764 2.166316 2.542038 0.000000 3.593385 2.582246 2.869648 1.367084 1.376737 2.431342 1.428839 4.940729 3.576945 0.000000 2.470542 4.315568 4.537412 7.070963 6.525101 3.797098 4.666620 1.418142 3.004384 6.035859 0.000000 2.474645 4.757615 3.050107 6.741031 5.447485 3.053854 4.393653 1.417384 3.786396 5.457453 2.456768 0.000000 3.759726 5.716850 5.506121 8.423404 7.693031 4.994290 5.997767 2.447087 4.402489 7.331264 1.410268 2.829953 0.000000 3.759720 6.054313 4.367045 8.148894 6.806618 4.456234 5.787473 2.442128 4.964461 6.864177 2.821541 1.410792 2.440331 0.000000 3.644559 4.093311 1.366264 3.607832 1.368325 2.267906 2.706183 4.501240 4.447542 2.352866 5.843456 4.397709 6.860764 5.685219 0.000000 4.270001 6.466230 5.446327 8.906338 7.823503 5.269259 6.477196 2.832158 5.223209 7.696485 2.451450 2.456431 1.413767 1.413548 6.803311 0.000000 6.044721 4.537922 5.170761 1.466909 2.851420 4.921603 3.804737 7.421218 5.779631 2.491247 8.460907 7.930320 9.788576 9.335383 4.219567 10.187648 0.000000 2.192588 2.149953 4.598147 5.220847 5.601930 3.289864 3.221451 2.849059 1.086221 4.604993 2.795934 4.207976 4.124729 5.180118 5.518807 5.157485 6.687649 0.000000 2.710609 4.007090 5.051555 6.935167 6.746765 4.083488 4.651881 2.190672 2.713766 6.058862 1.094608 3.453055 2.168310 3.915587 6.262019 3.437304 8.368325 2.201001 0.000000 2.692778 4.788866 2.319805 6.300805 4.734468 2.736789 4.127410 2.173672 4.074098 4.966618 3.442110 1.092606 3.922207 2.185766 3.576853 3.451006 7.365696 4.711950 4.351252 0.000000 4.711717 2.710162 4.791966 1.020911 3.276391 3.989843 2.587492 6.149594 4.047288 2.039737 6.962304 6.970924 8.354320 8.360542 4.391401 8.981686 2.170110 4.797520 6.681494 6.672376 0.000000 4.570542 5.186821 2.090399 4.460240 2.088581 3.260909 3.800239 5.234317 5.489031 3.322093 6.600147 4.873110 7.486694 6.026543 1.094316 7.249747 4.805955 6.546470 7.121215 3.928391 5.328777 0.000000 4.636784 6.388089 6.534945 9.221272 8.650220 5.936243 6.830804 3.436542 5.058466 8.200162 2.168799 3.925287 1.095393 3.436194 7.876705 2.180567 10.618305 4.583131 2.484467 5.017421 9.066584 8.531968 0.000000 4.637872 6.920704 4.764400 8.772745 7.209017 5.118710 6.501268 3.431015 5.913620 7.447318 3.916884 2.166354 3.435495 1.095389 5.983896 2.179149 9.866743 6.204518 5.010823 2.508382 9.078289 6.139120 4.345786 0.000000 5.365052 7.552416 6.445296 9.995653 8.855941 6.344810 7.569258 3.927231 6.295423 8.775079 3.443521 3.448112 2.181357 2.182616 7.787711 1.095074 11.266079 6.168140 4.339515 4.357232 10.076738 8.160190 2.516029 2.516169 0.000000 6.334717 5.038662 5.210980 2.129106 2.848250 5.137674 4.173161 7.654092 6.207645 2.823659 8.708605 8.098632 10.002940 9.477601 4.150922 10.356086 1.104522 7.157950 8.649589 7.503134 2.902890 4.593249 10.842873 9.969628 11.417938 0.000000 6.342050 5.037676 5.217101 2.129716 2.857616 5.143212 4.176582 7.666813 6.209906 2.828596 8.806555 8.022608 10.088116 9.415429 4.159367 10.368605 1.104622 7.150011 8.819887 7.351564 2.899582 4.602343 10.975309 9.855184 11.430056 1.780581 0.000000 6.783810 5.008999 6.170829 2.100227 3.926767 5.780912 4.537795 8.198423 6.322603 3.374477 9.144462 8.817337 10.509223 10.226650 5.290823 11.005873 1.102144 7.129551 8.944237 8.317403 2.345035 5.906437 11.281666 10.811144 12.094489 1.799378 1.799286 0.000000 C12H11N5 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 0 214.1618999999999 AuxInfo=1/0/N:17,16,13,14,11,12,15,9,8,7,10,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s3;s2s6;s1;s1s2;s4s5s7;s8;s8;s11;s12;s3s5;s13s14;s4;s9;s11;s12;s4;s15;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4519082 0.2489330 0.2142259 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= 6900 LenP2D= 23122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.02D-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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.469563795114 -736.464975843485 0.004587951629 -736.621741164815 -0.156765321330 -736.623856810742 -0.002115645927 -736.671534805424 -0.047677994681 -736.675452778191 -0.003917972767 -736.675902156550 -0.000449378359 -736.675940103877 -0.000037947327 -736.675945062130 -0.000004958252 -736.675953105268 -0.000008043138 -736.675953140616 -0.000000035348 -736.675953384856 -0.000000244240 -736.675953487144 -0.000000102288 -736.675953493681 -0.000000006537 -736.675953494145 -0.000000000464 -736.675953494214 -0.000000000069 -736.675953494217 -0.000000000003 -736.675953494196 0.000000000021 -736.675953494 18 7.332144174739e+02 -3.906363025814e+03 1.340169071680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255545. 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= 9.02D-15 1.15D-09 XBig12= 6.44D+02 1.41D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 2.10D+02 2.68D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 8.99D-01 7.59D-02. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 5.08D-04 1.86D-03. 67 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 1.25D-07 3.16D-05. 15 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 1.44D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 1.98D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.005 -1.010 164.494 -1.697 -3.521 70.790 493.259 -12.671 369.924 -5.838 -9.757 111.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1462.600S 2017-12-18T14:11:59.000+01:00 -14.07950 -14.03307 -14.01080 -14.00236 -13.99561 -9.99079 -9.97896 -9.97419 -9.96684 -9.96096 -9.93904 -9.93074 -9.92143 -9.91883 -9.91544 -9.91440 -9.91086 -0.96126 -0.90620 -0.86973 -0.84199 -0.79966 -0.77852 -0.71125 -0.69115 -0.68775 -0.64878 -0.60421 -0.59371 -0.58991 -0.55086 -0.53975 -0.51606 -0.48548 -0.46888 -0.46197 -0.44517 -0.42985 -0.42087 -0.40809 -0.39939 -0.39738 -0.39445 -0.38424 -0.37943 -0.35840 -0.35667 -0.33387 -0.33018 -0.31396 -0.31217 -0.27462 -0.26096 -0.24651 -0.23687 -0.23357 -0.21588 -0.20177 -0.19324 -0.07223 -0.05138 -0.04863 -0.03019 -0.00152 0.05834 0.07661 0.08984 0.09110 0.09816 0.10098 0.11772 0.12438 0.12629 0.12948 0.13470 0.15351 0.16261 0.16363 0.17348 0.18052 0.18605 0.19952 0.20288 0.21008 0.22490 0.22805 0.23415 0.23663 0.24317 0.25158 0.26991 0.27277 0.27411 0.27942 0.29094 0.29748 0.29857 0.30365 0.31037 0.31858 0.32131 0.33211 0.33420 0.34251 0.35519 0.36165 0.36820 0.37950 0.38402 0.38850 0.39632 0.40093 0.40511 0.41369 0.42770 0.43216 0.43379 0.44735 0.46106 0.47228 0.47701 0.48290 0.49988 0.51673 0.53620 0.55778 0.57127 0.58171 0.58680 0.59822 0.61064 0.61766 0.62123 0.64475 0.64937 0.65386 0.67120 0.69107 0.69998 0.71316 0.73260 0.74450 0.79731 0.81588 0.84203 0.85194 0.87472 0.88913 0.90225 0.92567 0.93796 0.94792 0.95342 0.99196 0.99589 1.03319 1.05146 1.05298 1.05461 1.07743 1.11733 1.13102 1.14973 1.18632 1.19518 1.22681 1.24108 1.27691 1.33733 1.36422 1.41584 1.44279 1.49406 1.49741 1.54512 22.27847 22.37021 22.46511 22.49735 22.53977 22.54221 22.54723 22.59431 22.62475 22.67220 22.72442 22.76419 31.47872 31.48292 31.52586 31.55321 31.56383 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.259002 -0.072170 -0.058140 -0.360163 -0.060049 0.127716 -0.111173 0.443059 -0.240716 0.183648 -0.357787 -0.343888 -0.228048 -0.227565 -0.378966 -0.242487 -0.601349 0.264276 0.231589 0.306863 0.337323 0.243127 0.229574 0.231364 0.232482 0.250702 0.250078 0.209702 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 N N N C C C C C C C C C C C C -0.259002 -0.072170 -0.058140 -0.022840 -0.060049 0.127716 -0.111173 0.443059 0.023560 0.183648 -0.126198 -0.037025 0.001526 0.003798 -0.135838 -0.010005 0.109133 0.00000 -2.13436379e-01 -7.48177366e-01 -6.87874890e-02 2.75005389e+02 -1.00963613e+00 1.64494419e+02 -1.69669684e+00 -3.52094512e+00 7.07904074e+01 -7.1805 -0.0006 0.0004 0.0009 3.1347 7.3932 19.3221 28.6875 45.9292 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 19.1645 28.6431 45.9141 99.3649 118.8412 167.1617 181.1688 212.9221 266.2789 285.2430 303.6666 337.9301 402.0265 406.7684 499.2513 504.4683 544.1722 566.0548 595.0803 615.5051 639.3968 650.3804 666.1450 694.4529 697.6827 722.4139 767.0921 785.6862 811.2748 841.0436 850.4201 918.9463 924.2968 929.0059 974.5022 987.7331 998.0735 1000.9061 1034.7684 1078.2169 1084.4706 1113.6928 1123.5024 1157.3366 1176.1769 1179.5876 1198.5286 1247.3829 1267.7568 1308.0201 1317.3140 1337.3400 1361.6149 1372.0658 1386.1942 1421.1932 1428.6593 1444.1682 1455.7407 1456.1228 1479.5839 1494.5818 1504.2454 1535.8888 1596.6932 1613.6422 1623.3374 2989.8651 3069.3531 3109.8305 3132.0964 3141.8462 3155.1324 3160.4068 3167.8812 3177.9655 3249.5765 3569.0349 1.0329 3.9963 4.6433 4.5143 4.2087 3.9731 4.5955 6.7302 5.4075 5.0085 4.9333 5.7773 3.6770 3.8341 6.1011 3.7256 1.2343 2.9588 7.2720 6.5827 4.4571 5.8112 7.6831 2.4577 4.5872 5.5068 1.6941 3.1354 2.2266 1.2653 7.6224 1.4234 7.4752 1.4383 1.3823 4.5039 1.4141 6.4206 2.0622 2.0637 1.7316 4.4709 1.2835 3.8272 1.1537 1.9676 1.1465 1.9062 3.6412 6.8500 4.3709 1.3720 4.2092 1.8914 5.1223 1.7809 2.4022 1.7755 1.9268 1.0545 1.7760 2.1888 1.7901 5.9130 6.6625 5.9920 6.1014 1.0341 1.1012 1.1013 1.0851 1.0892 1.0940 1.0918 1.0982 1.0984 1.0975 1.0779 0.0002 0.0019 0.0058 0.0263 0.0350 0.0654 0.0889 0.1798 0.2259 0.2401 0.2680 0.3887 0.3502 0.3738 0.8960 0.5586 0.2154 0.5586 1.5172 1.4693 1.0736 1.4483 2.0087 0.6983 1.3156 1.6933 0.5873 1.1404 0.8634 0.5273 3.2479 0.7082 3.7627 0.7314 0.7734 2.5889 0.8299 3.7898 1.3010 1.4135 1.1998 3.2672 0.9545 3.0203 0.9404 1.6130 0.9704 1.7475 3.4480 6.9051 4.4689 1.4457 4.5978 2.0979 5.7992 2.1193 2.8888 2.1817 2.4057 1.3173 2.2907 2.8806 2.3865 8.2182 10.0077 9.1926 9.4732 5.4466 6.1122 6.2750 6.2718 6.3346 6.4165 6.4253 6.4934 6.5361 6.8285 8.0898 0.1288 0.6133 2.7019 2.5362 2.8959 1.2739 1.0621 1.2370 0.1579 0.0701 1.0905 1.6300 2.1144 5.7408 3.5927 6.5721 112.8769 3.8805 4.4089 1.3950 13.0691 17.7325 9.9960 36.0603 19.4390 3.8076 76.3095 24.8247 3.6855 1.0059 3.7599 7.7841 32.2122 11.7889 1.4334 0.3484 1.5617 2.4466 5.7257 3.6267 6.9678 12.0561 1.6365 67.6896 1.1586 6.5196 2.0514 39.5090 57.6716 122.2736 68.8787 1.4664 120.1024 7.4164 9.2722 89.5673 20.5337 14.6565 9.5686 13.8513 0.4802 209.7617 18.5836 44.7060 8.4732 295.6420 426.7710 78.0465 28.1489 23.5171 1.3068 12.6396 27.7915 17.1876 8.2253 22.5661 0.1878 73.2623 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 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