Gaussian 09 GINC-KIMIK2070 CBGUSER 000138340 EM64L-G09RevD.01 12-Jul-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 158.13509999999997 0 1 AuxInfo=1/0/N:7,6,4,2,13,11,12,3,9,10,5,8,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:32NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19890.inp" -scrdir="/scratch/" chk=000138340.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138340 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R32 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 8 24 3 4 14 15 5 16 17 6 18 19 20 21 7 22 23 25 26 27 9 10 11 28 12 29 13 30 13 31 32 1.443 1.3862 1.0143 1.5329 1.531 1.0964 1.0966 1.5264 1.0975 1.0977 1.5302 1.0971 1.0972 1.0967 1.0967 1.5209 1.0965 1.0965 1.0946 1.0945 1.0945 1.4073 1.4072 1.3948 1.0867 1.3948 1.0878 1.3948 1.0862 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 5 5 8 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 7 7 22 6 6 6 25 25 26 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 24 24 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 25 26 27 26 27 27 9 10 10 11 28 28 12 29 29 13 30 30 13 31 31 12 32 32 123.739 118.7604 117.4977 111.1182 109.6801 109.5543 109.7243 109.4333 107.248 112.6829 109.4861 109.3362 109.5124 109.2009 106.4273 113.3598 109.381 109.1276 109.1039 108.9071 106.748 110.7585 110.1484 110.0375 109.0358 108.553 108.2495 113.5542 109.3062 109.3243 108.9713 108.6377 106.8275 110.8926 110.8557 110.3506 108.2955 108.1697 108.1796 120.866 120.8451 118.289 120.8544 121.641 117.5046 120.8526 120.1192 119.0282 120.001 120.0373 119.9617 119.9996 120.0124 119.988 120.0035 119.9977 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 8 8 8 24 24 24 5 5 24 24 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 22 22 22 23 23 23 1 1 10 10 1 1 9 9 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 20 21 3 20 21 9 10 9 10 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 7 22 23 7 22 23 7 22 23 25 26 27 25 26 27 25 26 27 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 177.4419 -61.8536 57.4131 -3.1858 117.5187 -123.2145 0.0031 -179.9777 -179.3766 0.6426 177.3148 -60.5514 55.6852 -61.1933 60.9405 177.1771 56.272 178.4059 -65.3575 -178.7461 59.2581 -57.1864 59.7879 -62.2079 -178.6524 -57.6322 -179.6281 63.9275 -178.0763 60.5611 -57.1641 59.8047 -61.558 -179.2832 -56.3701 -177.7327 64.5421 177.0751 -61.0214 55.5875 -60.7747 61.1287 177.7377 55.392 177.2954 -66.0956 -60.2587 60.0723 179.9011 177.6519 -62.0171 57.8117 61.6116 -178.0574 -58.2286 -179.9666 0.142 0.0147 -179.8766 179.9762 -0.0162 -0.0051 -179.9975 -0.0169 -179.9783 179.8788 -0.0826 -0.0022 -179.9954 179.9902 -0.0029 0.0093 -179.9884 179.9707 -0.0269 0.0002 179.9979 179.9934 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 5869 LenP2D= 19278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.97D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00290 0.00344 0.00378 0.00437 0.00506 0.01452 0.01944 0.01969 0.02023 0.02068 0.02082 0.02128 0.02156 0.02157 0.02158 0.02158 0.03471 0.03501 0.03544 0.03578 0.04396 0.04811 0.04816 0.04862 0.04886 0.05544 0.05606 0.05687 0.08341 0.08398 0.08415 0.08454 0.09217 0.12190 0.12253 0.12271 0.12289 0.12698 0.15195 0.16000 0.16000 0.16000 0.16001 0.16004 0.16038 0.16106 0.16140 0.21569 0.21910 0.21922 0.21970 0.22003 0.22028 0.22116 0.23483 0.24281 0.25353 0.29251 0.29453 0.29645 0.30231 0.32196 0.33836 0.33909 0.33987 0.34008 0.34014 0.34037 0.34051 0.34076 0.34078 0.34206 0.34289 0.34333 0.34645 0.35130 0.35215 0.35261 0.35280 0.35619 0.38922 0.41476 0.41791 0.45005 0.45363 0.45677 0.46357 0.48662 0.50789 RFO step: Lambda=-1.81023884D-08. 1 2 3 0.00146048 0.00000513 0.00000000 0.00000191 0.00000076 0.00000076 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 R32 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 A50 A51 A52 A53 A54 A55 A56 A57 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 D73 D74 D75 D76 D77 D78 D79 2.76729 2.63653 1.92622 2.91848 2.92012 2.09719 2.09717 2.91265 2.09722 2.09713 2.92110 2.09794 2.09795 2.10249 2.10212 2.91770 2.09613 2.09609 2.09090 2.09087 2.08903 2.69797 2.70072 2.66750 2.06837 2.65934 2.07517 2.67119 2.07248 2.67814 2.07213 2.06903 2.16848 2.05337 2.06126 1.97286 1.90927 1.90912 1.90629 1.90617 1.85651 1.96551 1.90828 1.90842 1.90676 1.90629 1.86593 1.97549 1.90908 1.90903 1.90577 1.90572 1.85487 1.93467 1.92669 1.92549 1.90717 1.90650 1.86177 1.97121 1.90539 1.90535 1.91191 1.91177 1.85454 1.93735 1.93746 1.94593 1.87818 1.88105 1.88108 2.12359 2.09341 2.06618 2.09808 2.09786 2.08725 2.10608 2.08333 2.09378 2.11528 2.07699 2.09092 2.10861 2.08117 2.09341 2.07214 2.10618 2.10486 -3.14063 -1.02489 1.02847 -0.01255 2.10319 -2.12663 -0.00549 3.13710 -3.13352 0.00908 -3.14064 -1.01751 1.01993 -1.01245 1.11067 -3.13507 1.01462 3.13775 -1.10800 -3.13930 1.01472 -1.01023 1.01403 -1.11514 -3.14008 -1.00972 -3.13889 1.11935 -3.13790 1.01808 -1.01265 1.02130 -1.10591 -3.13664 -1.01407 -3.14127 1.11118 -3.14095 -1.00947 1.01097 -1.00993 1.12155 -3.14120 1.01132 -3.14039 -1.11995 -1.04306 1.04511 -3.14051 3.11231 -1.08270 1.01486 1.08460 -3.11041 -1.01285 -3.13996 0.00163 0.00064 -3.14095 3.14007 -0.00094 -0.00055 -3.14156 -0.00029 3.14157 3.14129 -0.00002 0.00010 -3.14139 3.14111 -0.00039 -0.00016 -3.14156 3.14115 -0.00024 0.00026 -3.14154 -3.14143 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00010 0.00005 -0.00001 -0.00001 0.00007 0.00003 -0.00001 0.00004 -0.00006 0.00002 -0.00006 0.00001 -0.00001 -0.00003 0.00012 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00002 -0.00003 -0.00003 0.00009 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00006 0.00008 -0.00008 -0.00002 0.00001 0.00008 -0.00007 -0.00006 -0.00003 0.00009 0.00007 0.00001 0.00002 -0.00026 0.00034 -0.00005 0.00004 -0.00009 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00004 0.00000 0.00004 -0.00005 -0.00004 0.00010 -0.00003 0.00010 -0.00007 0.00006 -0.00006 0.00000 0.00003 -0.00011 0.00008 -0.00006 -0.00001 0.00007 0.00192 0.00169 0.00163 0.00566 0.00544 0.00537 0.00069 0.00045 -0.00307 -0.00331 -0.00026 -0.00027 -0.00017 -0.00028 -0.00029 -0.00019 -0.00024 -0.00025 -0.00015 -0.00144 -0.00147 -0.00143 -0.00145 -0.00148 -0.00144 -0.00143 -0.00146 -0.00142 0.00059 0.00094 0.00106 0.00054 0.00089 0.00101 0.00045 0.00080 0.00091 -0.00111 -0.00111 -0.00111 -0.00117 -0.00117 -0.00117 -0.00107 -0.00107 -0.00107 -0.00005 -0.00008 -0.00008 -0.00004 -0.00008 -0.00007 -0.00001 -0.00004 -0.00004 -0.00031 -0.00039 -0.00007 -0.00015 0.00018 0.00009 -0.00005 -0.00015 0.00012 0.00002 0.00020 0.00010 0.00012 0.00001 0.00022 0.00011 -0.00005 -0.00005 0.00006 0.00005 -0.00007 -0.00007 0.00004 0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00005 0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00008 0.00008 -0.00004 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00038 -0.00048 -0.00044 0.00157 0.00146 0.00151 0.00082 0.00094 -0.00114 -0.00101 -0.00024 -0.00026 -0.00027 -0.00024 -0.00026 -0.00027 -0.00026 -0.00027 -0.00029 0.00005 0.00007 0.00004 0.00006 0.00007 0.00004 0.00007 0.00009 0.00006 -0.00023 -0.00011 -0.00013 -0.00027 -0.00015 -0.00017 -0.00021 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0.00003 -0.00003 -0.00004 0.00006 -0.00003 0.00007 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00009 0.00006 -0.00003 -0.00003 0.00006 0.00154 0.00121 0.00119 0.00723 0.00690 0.00688 0.00151 0.00139 -0.00420 -0.00432 -0.00050 -0.00053 -0.00044 -0.00052 -0.00055 -0.00046 -0.00050 -0.00053 -0.00044 -0.00139 -0.00140 -0.00139 -0.00139 -0.00141 -0.00140 -0.00136 -0.00137 -0.00136 0.00036 0.00083 0.00093 0.00027 0.00074 0.00084 0.00024 0.00071 0.00081 -0.00115 -0.00117 -0.00117 -0.00118 -0.00120 -0.00120 -0.00112 -0.00114 -0.00114 -0.00039 -0.00042 -0.00042 -0.00037 -0.00040 -0.00040 -0.00035 -0.00037 -0.00038 -0.00027 -0.00043 -0.00016 -0.00032 0.00020 0.00008 0.00009 -0.00003 0.00011 0.00000 0.00027 0.00015 0.00003 0.00000 0.00015 0.00012 0.00000 -0.00007 0.00012 0.00005 -0.00007 0.00000 -0.00005 0.00002 2.76721 2.63657 1.92621 2.91849 2.92019 2.09720 2.09718 2.91268 2.09717 2.09719 2.92104 2.09795 2.09796 2.10242 2.10226 2.91770 2.09613 2.09612 2.09090 2.09089 2.08905 2.69798 2.70066 2.66745 2.06836 2.65935 2.07517 2.67120 2.07250 2.67810 2.07214 2.06902 2.16850 2.05342 2.06124 1.97289 1.90928 1.90915 1.90626 1.90614 1.85651 1.96546 1.90841 1.90833 1.90669 1.90631 1.86598 1.97542 1.90905 1.90902 1.90583 1.90576 1.85488 1.93470 1.92635 1.92591 1.90708 1.90654 1.86171 1.97123 1.90538 1.90538 1.91189 1.91176 1.85453 1.93733 1.93746 1.94593 1.87817 1.88109 1.88108 2.12358 2.09340 2.06621 2.09806 2.09782 2.08731 2.10605 2.08340 2.09373 2.11531 2.07697 2.09091 2.10864 2.08107 2.09347 2.07211 2.10615 2.10493 -3.13909 -1.02368 1.02966 -0.00532 2.11009 -2.11975 -0.00398 3.13850 -3.13772 0.00476 -3.14114 -1.01804 1.01948 -1.01297 1.11013 -3.13553 1.01412 3.13722 -1.10844 -3.14069 1.01331 -1.01162 1.01264 -1.11655 -3.14148 -1.01108 -3.14026 1.11799 -3.13755 1.01891 -1.01173 1.02157 -1.10516 -3.13580 -1.01384 -3.14057 1.11198 3.14109 -1.01064 1.00980 -1.01111 1.12035 3.14079 1.01020 -3.14153 -1.12109 -1.04345 1.04470 -3.14093 3.11193 -1.08310 1.01446 1.08425 -3.11078 -1.01323 -3.14024 0.00120 0.00048 -3.14126 3.14028 -0.00086 -0.00046 3.14159 -0.00018 3.14157 3.14157 0.00013 0.00013 -3.14139 3.14126 -0.00026 -0.00016 3.14156 3.14128 -0.00019 0.00018 -3.14154 -3.14148 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.008908 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041127e-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 R31 R32 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 8 24 3 4 14 15 5 16 17 6 18 19 20 21 7 22 23 25 26 27 9 10 11 28 12 29 13 30 13 31 32 1.4644 1.3952 1.0193 1.5444 1.5453 1.1098 1.1098 1.5413 1.1098 1.1098 1.5458 1.1102 1.1102 1.1126 1.1124 1.544 1.1092 1.1092 1.1065 1.1064 1.1055 1.4277 1.4292 1.4116 1.0945 1.4073 1.0981 1.4135 1.0967 1.4172 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 8 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 7 7 22 6 6 6 25 25 26 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 24 24 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 25 26 27 26 27 27 9 10 10 11 28 28 12 29 29 13 30 30 13 31 31 12 32 32 124.2447 117.6492 118.1018 113.0368 109.3928 109.3844 109.2223 109.2155 106.3703 112.6155 109.3361 109.3444 109.2495 109.2222 106.9099 113.187 109.3822 109.3791 109.1925 109.1899 106.2761 110.8484 110.3911 110.3223 109.2729 109.2344 106.6718 112.942 109.1711 109.1686 109.5442 109.5366 106.2573 111.0022 111.0082 111.4933 107.6118 107.7762 107.7782 121.6729 119.9438 118.3833 120.2112 120.1983 119.5905 120.6695 119.3659 119.9646 121.1964 119.0028 119.8008 120.8145 119.2421 119.9435 118.7251 120.675 120.5999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 8 8 8 24 24 24 5 5 24 24 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 22 22 22 23 23 23 1 1 10 10 1 1 9 9 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 20 21 3 20 21 9 10 9 10 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 7 22 23 7 22 23 7 22 23 25 26 27 25 26 27 25 26 27 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 -179.9447 -58.7219 58.927 -0.7188 120.504 -121.847 -0.3146 179.7428 -179.5373 0.5202 -179.9452 -58.2991 58.4375 -58.0092 63.637 -179.6264 58.1335 179.7797 -63.4837 -179.8687 58.1389 -57.8817 58.0996 -63.8928 -179.9135 -57.8526 -179.8451 64.1343 -179.7887 58.3316 -58.0208 58.5159 -63.3637 -179.7161 -58.1021 -179.9818 63.6658 180.037 -57.8385 57.9241 -57.8644 64.26 180.0226 57.9443 -179.9312 -64.1686 -59.7632 59.8805 -179.9381 178.322 -62.0343 58.1471 62.1429 -178.2133 -58.0319 -179.9067 0.0936 0.0367 -179.963 179.9129 -0.0536 -0.0315 180.0019 -0.0168 179.9989 179.9829 -0.0014 0.0059 -179.9885 179.9723 -0.0221 -0.0093 180.0021 179.9749 -0.0137 0.0147 -179.9967 -179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 158.13509999999997 AuxInfo=1/0/N:7,6,4,2,13,11,12,3,9,10,5,8,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:32NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.814081 0.000000 2.444077 1.532895 0.000000 4.969564 1.530976 2.526806 0.000000 1.443015 2.546418 1.526394 3.897026 0.000000 6.320286 2.557998 3.907820 1.530240 5.102699 0.000000 7.518383 3.920291 5.078081 2.552458 6.416871 1.520943 0.000000 1.386234 5.028284 3.773282 6.287016 2.495191 7.574241 8.831655 0.000000 2.429745 5.364148 4.410251 6.787863 2.909680 7.896165 9.273227 1.407260 0.000000 2.429418 6.239789 4.857160 7.374422 3.776555 8.746052 9.915840 1.407173 2.416087 0.000000 3.705352 6.743180 5.801592 8.178631 4.304496 9.261430 10.653213 2.437059 1.394821 2.789802 0.000000 3.705126 7.458622 6.148173 8.671614 4.931991 9.995888 11.217040 2.436980 2.789730 1.394842 2.415988 0.000000 4.200178 7.674507 6.544673 9.024969 5.143660 10.225318 11.550085 2.813944 2.415857 2.416015 1.394756 1.394937 0.000000 4.136321 1.096387 2.164210 2.163088 2.802112 2.805050 4.235418 5.237650 5.409804 6.504848 6.748985 7.654741 7.759649 0.000000 4.089810 1.096606 2.162767 2.159534 2.761884 2.783941 4.189687 5.163004 5.311821 6.434240 6.640756 7.568588 7.657208 1.765671 0.000000 2.695928 2.162573 1.097517 2.768149 2.157202 4.202703 5.222112 4.036003 4.834545 4.955975 6.192228 6.287464 6.813424 2.498701 3.067698 0.000000 2.664687 2.160814 1.097735 2.727123 2.153377 4.160792 5.143311 3.986533 4.782801 4.901561 6.132925 6.226013 6.749557 3.067181 2.524111 1.758120 0.000000 5.105437 2.159249 2.755428 1.097122 4.192508 2.155049 2.800484 6.457899 7.083303 7.448665 8.473661 8.781344 9.234254 2.504155 3.064022 2.542178 3.047003 0.000000 5.045708 2.156020 2.734942 1.097151 4.149170 2.152538 2.755931 6.376498 6.992256 7.363204 8.371250 8.683508 9.128697 3.064077 2.507626 3.080859 2.475265 1.761007 0.000000 2.091687 2.785758 2.150462 4.209464 1.096662 5.260869 6.647026 2.825032 2.920644 4.141113 4.248864 5.164371 5.207902 2.593362 3.099678 2.487736 3.055755 4.403713 4.706374 0.000000 2.090366 2.751399 2.144297 4.155648 1.096735 5.190920 6.552920 2.795099 2.861547 4.121071 4.188672 5.132218 5.159460 3.113992 2.512034 3.054262 2.496097 4.697294 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15901 0.83127 0.80987 0.72193 0.95084 0.96234 1.23372 0.10037 0.15337 0.49839 1.17426 0.81422 0.72539 0.60353 0.86501 0.88412 0.92618 0.04210 0.13491 0.19951 1.17425 0.81417 0.72246 0.62662 0.86613 0.88582 0.92798 0.06959 0.16675 0.20814 1.17427 0.81422 0.72636 0.59767 0.86608 0.88425 0.92220 0.03566 0.13825 0.19214 1.17425 0.81424 0.73241 0.61110 0.83018 0.87548 0.95647 0.05269 0.10735 0.21015 1.17426 0.81426 0.72582 0.58978 0.86322 0.88805 0.92386 0.04437 0.14436 0.20146 1.17422 0.81433 0.72665 0.67031 0.88985 0.91040 0.92308 0.15988 0.20049 0.22942 1.17438 0.81410 0.77140 0.25217 0.85434 0.94787 0.78845 -0.08639 -0.17255 0.18488 1.17427 0.81415 0.74685 0.50742 0.93548 0.91005 0.81359 0.06658 0.12188 0.28192 1.17428 0.81414 0.74518 0.51677 0.91768 0.92012 0.81560 0.09237 0.17203 0.27281 1.17439 0.81408 0.75488 0.51719 0.92446 0.94280 0.75344 -0.01616 0.13153 0.24570 1.17439 0.81414 0.75745 0.49546 0.92897 0.93506 0.75642 0.04735 0.05303 0.24541 1.17433 0.81419 0.75023 0.50434 0.93464 0.91286 0.79333 0.15005 -0.02400 0.26041 0.51848 0.28131 0.51827 0.28589 0.51814 0.26973 0.51768 0.27177 0.51881 0.28765 0.51869 0.29174 0.52036 0.26455 0.52011 0.26737 0.51939 0.27989 0.51936 0.28165 0.50229 0.20526 0.51550 0.27288 0.51556 0.27282 0.51574 0.26498 0.52238 0.23403 0.52068 0.26226 0.52162 0.25498 0.52129 0.25456 0.52104 0.25337 -2.5467 -0.6102 0.0942 2.6205 -83.1834 -74.7321 -84.7005 -1.1441 -0.4045 -0.1054 -2.3114 6.1399 -3.8285 -1.1441 -0.4045 -0.1054 72.3284 -4.9087 0.9365 34.1023 2.5159 -0.7791 -0.8963 -0.3200 0.1967 0.5223 -7146.0555 -418.5047 -133.6728 -56.5270 -26.3417 -1.9542 -1.6373 -1.8105 0.3080 -1230.8298 -1282.1167 -101.9167 -2.3693 -2.7483 0.4161 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 0 0 0 158.13509999999997 AuxInfo=1/0/N:7,6,4,2,13,11,12,3,9,10,5,8,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:32NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.855321 0.000000 2.475201 1.544394 0.000000 5.052147 1.545262 2.576968 0.000000 1.464385 2.567394 1.541308 3.951005 0.000000 6.398255 2.580355 3.960519 1.545777 5.147746 0.000000 7.627783 3.959088 5.152601 2.575639 6.490173 1.543978 0.000000 1.395194 5.082034 3.815289 6.378835 2.527926 7.658210 8.949174 0.000000 2.465095 5.449069 4.482873 6.903304 2.968898 7.996814 9.407452 1.427702 0.000000 2.445328 6.299078 4.900826 7.471941 3.820647 8.841995 10.044418 1.429161 2.453718 0.000000 3.746329 6.849965 5.888392 8.313244 4.380127 9.384430 10.809034 2.461516 1.411579 2.817620 0.000000 3.733402 7.536995 6.208543 8.785400 4.991823 10.106714 11.361013 2.464683 2.826037 1.407264 2.435599 0.000000 4.257321 7.791315 6.641973 9.173457 5.234729 10.365923 11.724368 2.862262 2.461234 2.456046 1.413534 1.417209 0.000000 4.150877 1.109783 2.180590 2.179143 2.796432 2.808935 4.247376 5.248454 5.435998 6.527773 6.795121 7.688473 7.820694 0.000000 4.149210 1.109774 2.180475 2.179048 2.797277 2.806887 4.246366 5.247494 5.434995 6.527032 6.794084 7.687664 7.819719 1.776923 0.000000 2.714742 2.179871 1.109802 2.808345 2.176042 4.250779 5.272953 4.054264 4.881555 4.968656 6.245805 6.311853 6.873887 2.533555 3.095868 0.000000 2.711049 2.179941 1.109753 2.809545 2.175652 4.250257 5.273459 4.051590 4.878593 4.966596 6.242805 6.309582 6.871136 3.095979 2.532487 1.783166 0.000000 5.177537 2.181511 2.808186 1.110181 4.242807 2.179504 2.801440 6.528855 7.173221 7.520764 8.574930 8.863163 9.347509 2.534403 3.095721 2.582212 3.138322 0.000000 5.174069 2.181475 2.806121 1.110186 4.242000 2.179474 2.802030 6.526174 7.171232 7.517767 8.572896 8.860294 9.345027 3.095768 2.535893 3.133269 2.581305 1.776478 0.000000 2.125471 2.797401 2.178418 4.238434 1.112587 5.265597 6.668898 2.850155 2.948912 4.188243 4.297432 5.219392 5.280970 2.566038 3.125399 2.527271 3.093983 4.432095 4.776893 0.000000 2.124460 2.794250 2.177775 4.236634 1.112394 5.261637 6.666204 2.850272 2.946594 4.190163 4.295659 5.220801 5.280825 3.119499 2.563607 3.093749 2.528214 4.775969 4.432156 1.784769 0.000000 6.578044 2.805994 4.246938 2.178514 5.262782 1.109222 2.181764 7.766856 7.984632 9.003863 9.341130 10.217491 10.384948 2.577503 3.127280 4.441338 4.783017 2.533473 3.093458 5.143540 5.437737 0.000000 6.575836 2.806619 4.245970 2.178469 5.262820 1.109205 2.181654 7.765236 7.983701 9.001868 9.340154 10.215597 10.383482 3.131493 2.575962 4.782639 4.438045 3.093441 2.532768 5.443981 5.139565 1.774708 0.000000 1.019312 4.071902 2.543430 5.017088 2.137471 6.477110 7.557781 2.079742 3.370501 2.610846 4.539704 4.011782 4.812981 4.502958 4.504377 2.522370 2.524573 5.009717 5.008236 2.874831 2.880476 6.754415 6.753625 0.000000 7.749067 4.282575 5.310633 2.842476 6.708750 2.198331 1.106454 9.093941 9.642017 10.119255 11.045927 11.459076 11.897095 4.812510 4.470502 5.493488 5.197028 3.163566 2.615751 7.058281 6.827145 3.108339 2.548233 7.593699 0.000000 7.752070 4.282899 5.312500 2.843479 6.709638 2.198399 1.106442 9.096383 9.643627 10.122230 11.047573 11.461906 11.899346 4.470150 4.811859 5.198441 5.497578 2.616241 3.166036 6.828544 7.056495 2.547730 3.108278 7.595700 1.785854 0.000000 8.557318 4.777974 6.092423 3.538816 7.343669 2.203782 1.105467 9.843220 10.199853 10.992744 11.585085 12.281156 12.567944 4.935464 4.933376 6.262456 6.261905 3.818006 3.817900 7.446283 7.442313 2.529550 2.528699 8.555363 1.786940 1.786952 0.000000 2.721548 4.860889 4.169037 6.380221 2.637633 7.324619 8.793838 2.192799 1.094535 3.452206 2.171731 3.920477 3.445961 4.745519 4.744563 4.698468 4.695505 6.742642 6.741262 2.423940 2.419091 7.245011 7.244713 3.732375 9.092973 9.093887 9.511282 0.000000 2.675964 6.419374 4.920016 7.417321 4.140167 8.871424 9.952883 2.188063 3.449783 1.098132 3.915746 2.174855 3.448766 6.751174 6.750496 4.842131 4.840575 7.369609 7.366197 4.638288 4.641211 9.112314 9.109898 2.400278 9.956803 9.960355 10.955386 4.363781 0.000000 4.628321 7.343480 6.559718 8.856931 5.019931 9.800900 11.276720 3.448749 2.167145 3.914305 1.096709 3.432752 2.177554 7.193241 7.192216 6.985400 6.982323 9.181575 9.179953 4.801490 4.798739 9.685263 9.684735 5.498099 11.565957 11.567078 11.980212 2.483811 5.012436 0.000000 4.608931 8.458446 7.065907 9.634846 5.951274 11.006929 12.205437 3.452228 3.922530 2.165724 3.432943 1.096523 2.182245 8.649348 8.648612 7.089715 7.087725 9.656660 9.653593 6.220803 6.222897 11.151800 11.149662 4.708341 12.261124 12.264294 13.158154 5.016992 2.491400 4.344671 0.000000 5.352195 8.853053 7.730120 10.252254 6.306453 11.421500 12.795990 3.957147 3.453474 3.448511 2.185402 2.187919 1.094884 8.851697 8.850703 7.960513 7.957726 10.431950 10.429500 6.307156 6.306939 11.417309 11.415871 5.891090 12.976109 12.978322 13.625005 4.348328 4.352848 2.517178 2.521885 0.000000 3.7170452 0.1932673 0.1850041 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= 161 161 161 161 161 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 5835 LenP2D= 19129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.81D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.375549161588 -522.485441188051 -0.109892026462 -522.683292033522 -0.197850845472 -522.680903619761 0.002388413761 -522.694217737824 -0.013314118063 -522.694448643739 -0.000230905915 -522.694453847093 -0.000005203354 -522.694455849261 -0.000002002168 -522.694638991839 -0.000183142578 -522.694639101339 -0.000000109501 -522.694639150361 -0.000000049022 -522.694639182737 -0.000000032376 -522.694639186493 -0.000000003756 -522.694639186551 -0.000000000058 -522.694639186570 -0.000000000020 -522.694639186568 0.000000000002 -522.694639187 16 5.205108669275e+02 -2.661049891782e+03 8.937916905077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00195683e+00 -2.40051827e-01 3.70749662e-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 29 30 31 32 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006027852 -0.009171689 -0.000534072 0.000827686 -0.007230492 -0.000012973 0.000165283 0.002734681 0.000182363 -0.002075788 0.004178194 -0.000144653 -0.004813463 -0.003970203 -0.000179723 0.002564354 0.001306099 0.000254916 -0.002697744 -0.000573910 0.000252140 -0.009775782 0.000256084 0.000512213 -0.004652675 0.015823682 0.000315461 0.003180006 -0.012624670 -0.000181372 0.000637386 0.003064816 -0.000029533 0.000085242 -0.006861072 -0.000028009 0.018512432 0.007126814 -0.000691256 0.000029435 0.005247202 0.006075363 0.000507724 0.005543450 -0.005687503 -0.000545825 -0.004391290 0.006557588 -0.000376534 -0.003928014 -0.006677755 -0.000471155 -0.005749357 0.005843757 0.000184838 -0.005303840 -0.006316305 0.000163215 0.008032491 0.006684485 0.000491063 0.007845411 -0.005980890 0.000826221 0.005515692 0.006153431 0.002063250 0.006242334 -0.005270013 -0.002445457 -0.003859667 0.000086293 -0.001112439 -0.004606040 -0.005879086 -0.002212467 -0.005477253 0.004972111 -0.006984627 0.002791249 -0.000300030 -0.006377353 0.001461179 0.000327854 -0.003212160 -0.006553190 0.000093608 0.000851017 0.006568410 0.000000647 0.004197482 -0.005167061 -0.000172905 0.006438983 0.001729961 -0.000226152 0.018512432 0.005002390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.700185357412 -522.700204228771 -0.000018871359 -522.700204250503 -0.000000021731 -522.700204255706 -0.000000005203 -522.700204260880 -0.000000005174 -522.700204261161 -0.000000000281 -522.700204261193 -0.000000000032 -522.700204261199 -0.000000000006 -522.700204261 8 5.197824482800e+02 -2.643038398224e+03 8.852257588143e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.002373 -9.935853 -9.929479 -9.902155 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15905 0.83127 0.80906 0.73578 0.94278 0.95711 1.23052 0.10572 0.16025 0.50132 1.17430 0.81424 0.72377 0.61787 0.85746 0.87772 0.91909 0.04151 0.13886 0.18789 1.17429 0.81419 0.72123 0.63967 0.85837 0.87961 0.92187 0.07050 0.16374 0.20984 1.17432 0.81424 0.72483 0.61321 0.85722 0.87749 0.91546 0.03870 0.13726 0.19479 1.17431 0.81427 0.73043 0.62656 0.81725 0.86809 0.94772 0.05197 0.11131 0.20457 1.17431 0.81428 0.72433 0.60814 0.85258 0.87943 0.91749 0.04548 0.14357 0.19604 1.17426 0.81436 0.72489 0.68481 0.88027 0.90262 0.91646 0.16180 0.20381 0.23139 1.17443 0.81414 0.77018 0.28805 0.84404 0.93935 0.78086 -0.08584 -0.17833 0.18979 1.17431 0.81418 0.74590 0.52411 0.92643 0.89867 0.81131 0.06702 0.12038 0.28748 1.17432 0.81417 0.74473 0.53207 0.90865 0.91037 0.81207 0.09302 0.16223 0.27813 1.17443 0.81412 0.75489 0.52908 0.91419 0.93516 0.74864 -0.02296 0.12350 0.25007 1.17443 0.81417 0.75723 0.50923 0.92135 0.92603 0.75101 0.04409 0.04882 0.24951 1.17437 0.81424 0.74922 0.52244 0.92676 0.90042 0.79017 0.14540 -0.01172 0.26648 0.51312 0.29570 0.51312 0.29576 0.51269 0.28072 0.51265 0.28027 0.51333 0.29913 0.51333 0.29917 0.51369 0.27652 0.51375 0.27642 0.51400 0.29050 0.51400 0.29048 0.49983 0.20696 0.51086 0.27909 0.51086 0.27907 0.51126 0.27158 0.51852 0.24405 0.51605 0.27366 0.51709 0.26765 0.51695 0.26615 0.51634 0.26147 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 30 31 32 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.432857 -0.352720 -0.453327 -0.347503 -0.346480 -0.355651 -0.694689 0.463336 -0.369788 -0.429769 -0.221111 -0.195875 -0.277775 0.191178 0.191119 0.206589 0.207072 0.187539 0.187504 0.209787 0.209825 0.195504 0.195521 0.293214 0.210052 0.210064 0.217166 0.237425 0.210295 0.215262 0.216898 0.222194 0.00000 -1.05310867e+00 -2.50513178e-01 -3.44362318e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6767 -0.6367 -0.0088 2.7514 -83.2084 -74.8146 -85.2950 -1.0619 -0.0065 0.1784 -2.1024 6.2914 -4.1890 -1.0619 -0.0065 0.1784 67.0975 -5.4061 -0.1501 33.2715 1.3566 0.2659 -2.5925 -0.5773 0.0481 0.7087 -7309.0723 -427.7383 -132.7840 -49.9619 -15.3250 -7.6592 -2.3945 -16.5065 -3.5249 -1265.5366 -1324.9472 -103.3573 0.9441 -5.0375 -1.0598 0 -522.7002043 5.373E-9 1.358E-5 -1.5630965,4.6775086,-3.1144121,-0.7895233,-0.0048365,0.1326174 C01 [X(C12H19N1)] -1.0531087 -0.2505132 -0.0034436 @ -0.000011669 0.000005433 0.000090357 0.000013730 -0.000005064 0.000001968 -0.000009803 -0.000004334 0.000006316 -0.000020145 0.000002898 0.000003253 0.000011315 -0.000026841 -0.000033120 0.000007000 -0.000007840 0.000003369 0.000001184 0.000007026 -0.000005926 0.000018529 -0.000005407 -0.000027968 0.000023523 0.000029155 -0.000001502 -0.000007398 -0.000003266 -0.000001932 -0.000018265 -0.000029980 -0.000003746 -0.000008629 0.000025681 0.000005197 0.000006620 -0.000009862 -0.000001019 -0.000003904 0.000010448 -0.000001040 0.000000643 -0.000000566 -0.000007542 0.000006237 0.000003864 0.000004467 -0.000000294 -0.000001278 -0.000000981 0.000005570 -0.000001461 0.000003998 -0.000004076 -0.000002712 0.000000812 -0.000004321 0.000008578 0.000000973 0.000003988 0.000009064 -0.000006185 -0.000000996 0.000003961 -0.000000651 0.000002793 0.000001760 -0.000006364 -0.000001032 0.000001986 -0.000024269 0.000000669 -0.000001050 -0.000000133 0.000002686 -0.000002203 0.000004470 -0.000003726 0.000003475 0.000004543 -0.000004628 -0.000009668 -0.000003884 0.000001194 -0.000000277 0.000003575 0.000001015 0.000005028 -0.000006765 -0.000002632 -0.000008838 0.000002456 -0.000005176 0.000002290 -0.000002725 158.13509999999997 AuxInfo=1/0/N:7,6,4,2,13,11,12,3,9,10,5,8,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:32NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138340 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:7,6,4,2,13,11,12,3,9,10,5,8,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:32NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20454.inp" -scrdir="/scratch/" chk=000138340-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 000138340 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000103 0.000016 0.010728 0.003038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.894114e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.3299866037 168 388 168 49 49 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 32 32 32 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 0 0 0 158.13509999999997 AuxInfo=1/0/N:7,6,4,2,13,11,12,3,9,10,5,8,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:32NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.855320 0.000000 2.475200 1.544394 0.000000 5.052146 1.545262 2.576968 0.000000 1.464384 2.567394 1.541308 3.951006 0.000000 6.398254 2.580355 3.960519 1.545777 5.147747 0.000000 7.627783 3.959088 5.152601 2.575639 6.490173 1.543978 0.000000 1.395194 5.082033 3.815288 6.378835 2.527925 7.658210 8.949174 0.000000 2.465095 5.449069 4.482874 6.903304 2.968898 7.996814 9.407452 1.427702 0.000000 2.445329 6.299077 4.900826 7.471941 3.820646 8.841995 10.044418 1.429161 2.453717 0.000000 3.746329 6.849964 5.888392 8.313244 4.380126 9.384430 10.809034 2.461516 1.411578 2.817620 0.000000 3.733402 7.536995 6.208543 8.785400 4.991823 10.106715 11.361013 2.464684 2.826037 1.407264 2.435599 0.000000 4.257322 7.791315 6.641973 9.173457 5.234729 10.365923 11.724369 2.862263 2.461234 2.456046 1.413534 1.417210 0.000000 4.150876 1.109783 2.180591 2.179143 2.796432 2.808936 4.247377 5.248454 5.435998 6.527772 6.795120 7.688473 7.820693 0.000000 4.149209 1.109774 2.180476 2.179049 2.797277 2.806887 4.246366 5.247493 5.434995 6.527032 6.794084 7.687664 7.819719 1.776924 0.000000 2.714742 2.179871 1.109801 2.808346 2.176042 4.250780 5.272954 4.054263 4.881555 4.968655 6.245804 6.311853 6.873887 2.533556 3.095868 0.000000 2.711048 2.179941 1.109753 2.809545 2.175653 4.250257 5.273459 4.051589 4.878594 4.966596 6.242805 6.309583 6.871136 3.095979 2.532486 1.783165 0.000000 5.177537 2.181512 2.808186 1.110182 4.242807 2.179504 2.801440 6.528855 7.173222 7.520764 8.574930 8.863164 9.347510 2.534404 3.095722 2.582213 3.138322 0.000000 5.174069 2.181475 2.806121 1.110186 4.242001 2.179474 2.802030 6.526173 7.171232 7.517767 8.572896 8.860294 9.345027 3.095768 2.535893 3.133269 2.581305 1.776478 0.000000 2.125470 2.797401 2.178419 4.238434 1.112587 5.265598 6.668899 2.850155 2.948912 4.188243 4.297432 5.219392 5.280969 2.566038 3.125399 2.527271 3.093983 4.432096 4.776893 0.000000 2.124459 2.794251 2.177776 4.236634 1.112395 5.261637 6.666205 2.850271 2.946594 4.190163 4.295658 5.220801 5.280824 3.119500 2.563607 3.093749 2.528214 4.775970 4.432157 1.784769 0.000000 6.578043 2.805994 4.246938 2.178514 5.262782 1.109222 2.181765 7.766855 7.984632 9.003862 9.341129 10.217491 10.384948 2.577503 3.127280 4.441338 4.783016 2.533473 3.093458 5.143540 5.437737 0.000000 6.575835 2.806619 4.245970 2.178469 5.262821 1.109205 2.181654 7.765236 7.983702 9.001868 9.340154 10.215598 10.383482 3.131493 2.575962 4.782639 4.438045 3.093441 2.532768 5.443981 5.139565 1.774708 0.000000 1.019312 4.071902 2.543429 5.017088 2.137471 6.477110 7.557781 2.079742 3.370502 2.610847 4.539704 4.011783 4.812982 4.502957 4.504377 2.522369 2.524572 5.009717 5.008236 2.874830 2.880476 6.754415 6.753625 0.000000 7.749066 4.282575 5.310632 2.842475 6.708750 2.198330 1.106454 9.093940 9.642017 10.119254 11.045927 11.459076 11.897094 4.812510 4.470502 5.493488 5.197027 3.163565 2.615751 7.058281 6.827145 3.108339 2.548233 7.593698 0.000000 7.752070 4.282900 5.312500 2.843480 6.709638 2.198399 1.106443 9.096383 9.643628 10.122230 11.047573 11.461907 11.899346 4.470151 4.811860 5.198442 5.497578 2.616241 3.166036 6.828545 7.056495 2.547731 3.108278 7.595700 1.785855 0.000000 8.557318 4.777974 6.092423 3.538816 7.343670 2.203782 1.105466 9.843220 10.199854 10.992744 11.585085 12.281156 12.567944 4.935465 4.933377 6.262457 6.261905 3.818006 3.817899 7.446283 7.442313 2.529551 2.528699 8.555363 1.786940 1.786952 0.000000 2.721547 4.860889 4.169038 6.380221 2.637633 7.324620 8.793839 2.192798 1.094535 3.452205 2.171731 3.920477 3.445960 4.745519 4.744563 4.698468 4.695505 6.742643 6.741262 2.423939 2.419090 7.245011 7.244714 3.732375 9.092973 9.093888 9.511283 0.000000 2.675964 6.419373 4.920015 7.417321 4.140166 8.871424 9.952883 2.188063 3.449782 1.098131 3.915746 2.174855 3.448766 6.751173 6.750496 4.842130 4.840576 7.369609 7.366197 4.638287 4.641210 9.112313 9.109898 2.400278 9.956802 9.960355 10.955386 4.363780 0.000000 4.628320 7.343480 6.559718 8.856931 5.019930 9.800900 11.276720 3.448749 2.167144 3.914305 1.096708 3.432752 2.177553 7.193240 7.192216 6.985399 6.982322 9.181575 9.179953 4.801489 4.798738 9.685262 9.684735 5.498099 11.565956 11.567078 11.980212 2.483810 5.012435 0.000000 4.608932 8.458447 7.065907 9.634846 5.951274 11.006930 12.205438 3.452229 3.922530 2.165725 3.432943 1.096523 2.182245 8.649348 8.648612 7.089715 7.087726 9.656661 9.653593 6.220802 6.222897 11.151800 11.149662 4.708341 12.261124 12.264295 13.158155 5.016991 2.491401 4.344671 0.000000 5.352195 8.853052 7.730120 10.252254 6.306452 11.421500 12.795990 3.957147 3.453473 3.448511 2.185402 2.187918 1.094884 8.851696 8.850702 7.960512 7.957726 10.431950 10.429500 6.307156 6.306938 11.417308 11.415871 5.891090 12.976108 12.978322 13.625005 4.348328 4.352847 2.517178 2.521884 0.000000 C12H19N 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 0 0 0 158.13509999999997 AuxInfo=1/0/N:7,6,4,2,13,11,12,3,9,10,5,8,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:32NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7170454 0.1932673 0.1850041 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= 6786 NPrTT= 33741 LenC2= 5835 LenP2D= 19129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.81D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.403672835139 -522.502537734255 -0.098864899116 -522.686150018214 -0.183612283959 -522.683632899165 0.002517119049 -522.699713127711 -0.016080228545 -522.699990290001 -0.000277162290 -522.699996755913 -0.000006465911 -522.700000042519 -0.000003286607 -522.700206707937 -0.000206665418 -522.700206770329 -0.000000062392 -522.700206857207 -0.000000086878 -522.700206878691 -0.000000021483 -522.700206882779 -0.000000004089 -522.700206882819 -0.000000000040 -522.700206882847 -0.000000000028 -522.700206882842 0.000000000005 -522.700206883 16 5.197824323145e+02 -2.643038366365e+03 8.852257405636e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193017. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.89D-15 1.01D-09 XBig12= 3.01D+02 1.22D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 9.69D+01 2.06D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 3.58D-01 1.17D-01. 94 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 7.98D-05 9.14D-04. 44 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 1.16D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 4.94D-13 8.14D-08. 2 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 2.63D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.897 3.508 130.421 -0.012 0.000 82.823 302.850 10.389 252.605 -0.006 0.013 135.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.200S 2017-07-12T16:02:24.000+02:00 -14.00237 -9.93585 -9.92948 -9.90216 -9.89634 -9.89190 -9.89188 -9.89180 -9.89117 -9.88819 -9.88556 -9.88211 -9.88123 -0.84697 -0.75181 -0.72974 -0.69620 -0.66080 -0.65557 -0.62408 -0.57962 -0.54649 -0.52596 -0.52126 -0.51454 -0.46707 -0.43527 -0.43336 -0.41660 -0.40690 -0.38227 -0.37611 -0.36743 -0.36719 -0.35919 -0.35299 -0.33478 -0.32974 -0.31054 -0.31005 -0.30163 -0.29078 -0.28702 -0.28525 -0.27873 -0.27663 -0.24710 -0.20995 -0.15651 -0.02183 -0.00401 0.06224 0.07922 0.08443 0.09663 0.10325 0.11258 0.11970 0.12814 0.13828 0.13870 0.14357 0.14614 0.15059 0.15358 0.16176 0.17336 0.17636 0.17815 0.18301 0.19112 0.20065 0.21181 0.21393 0.21744 0.22941 0.23723 0.23883 0.25470 0.26136 0.26742 0.27554 0.27959 0.28865 0.29780 0.30485 0.30585 0.31761 0.32540 0.32822 0.33850 0.34610 0.34680 0.35339 0.36955 0.37442 0.38634 0.39394 0.40791 0.41339 0.41445 0.42509 0.42920 0.44675 0.45143 0.45652 0.45779 0.48291 0.48470 0.49111 0.52011 0.52790 0.53142 0.53945 0.59873 0.61682 0.63955 0.64083 0.65589 0.66818 0.72080 0.72602 0.83594 0.83907 0.87974 0.89232 0.92180 0.92855 0.94428 0.95834 0.98095 0.98804 0.99128 0.99662 1.00499 1.02924 1.04505 1.07185 1.08189 1.08877 1.11782 1.13485 1.14018 1.14796 1.16021 1.17152 1.18530 1.19410 1.23596 1.30256 1.31252 1.35701 1.46991 1.49963 1.55580 22.30242 22.49326 22.55995 22.56397 22.57192 22.60436 22.64151 22.65090 22.66809 22.67814 22.69242 22.78669 31.55256 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 30 31 32 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.432864 -0.352721 -0.453334 -0.347506 -0.346475 -0.355652 -0.694690 0.463344 -0.369792 -0.429772 -0.221113 -0.195876 -0.277774 0.191179 0.191119 0.206592 0.207073 0.187539 0.187506 0.209784 0.209827 0.195505 0.195522 0.293215 0.210053 0.210065 0.217166 0.237427 0.210298 0.215264 0.216898 0.222194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.139648 0.029578 -0.039669 0.027539 0.073136 0.035375 -0.057407 0.463344 -0.132365 -0.219474 -0.005850 0.021022 -0.055580 0.00000 -1.05355317e+00 -2.48629630e-01 6.02860626e-03 2.01896539e+02 3.50772697e+00 1.30421148e+02 -1.20482083e-02 1.29344764e-04 8.28229461e+01 -0.0010 0.0002 0.0005 6.6308 9.2405 21.9319 28.8477 50.1852 50.4425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7229 48.9765 50.1833 71.4502 101.5069 132.8008 133.2721 144.8202 209.6041 224.9303 226.3866 258.3404 302.4043 398.2398 410.9046 414.9980 501.5425 506.0576 593.9501 615.2568 690.5001 725.8903 745.4146 753.7304 799.8006 815.1406 825.4979 866.4618 889.8553 893.8891 953.0712 971.6930 976.0482 994.0051 1006.3330 1023.7076 1038.7374 1065.7080 1080.6660 1081.6838 1106.4746 1138.1079 1155.8843 1168.1521 1186.8382 1199.7346 1233.5775 1249.9473 1275.2444 1281.6792 1291.5664 1297.7133 1305.3726 1328.6040 1341.5693 1357.4991 1367.8800 1386.9380 1388.8402 1431.9250 1464.6012 1466.4881 1473.1505 1476.2938 1480.3057 1481.0359 1488.5432 1501.2410 1512.0083 1588.6284 1627.4168 2920.6760 2954.3605 2955.5522 2957.6359 2964.8509 2971.2630 2972.4039 2990.9108 3004.9723 3023.4255 3041.9625 3068.8512 3072.2037 3105.1350 3121.4062 3133.6735 3150.0275 3164.7696 3570.1299 3.8019 1.7709 3.8794 3.2251 1.7751 3.5040 2.4400 2.0803 4.7038 1.8579 1.6334 3.2416 1.1334 3.0825 2.9330 3.8454 3.3485 2.6690 5.5288 6.4112 1.8321 1.0656 1.1174 1.7552 1.1702 1.2427 5.0572 1.5241 1.8616 1.1971 1.3573 1.2899 5.8833 1.1346 4.3873 2.1925 2.9990 2.9023 1.7791 2.0177 2.3129 3.3302 1.5447 1.0490 1.1092 1.4865 1.3008 1.2627 1.4304 1.0902 1.1011 1.0949 1.4618 1.4839 1.5209 1.6387 1.7660 3.0671 1.2229 2.4340 1.0699 1.0766 1.0726 1.0425 1.3561 1.3726 1.0908 1.2526 2.0672 5.0955 6.2943 1.0568 1.0590 1.1028 1.0590 1.0588 1.0586 1.0366 1.0978 1.1015 1.1042 1.1049 1.1008 1.0993 1.0871 1.0857 1.0929 1.0935 1.1007 1.0769 0.0018 0.0025 0.0058 0.0097 0.0108 0.0364 0.0255 0.0257 0.1218 0.0554 0.0493 0.1275 0.0611 0.2880 0.2918 0.3902 0.4963 0.4027 1.1492 1.4299 0.5147 0.3308 0.3658 0.5875 0.4410 0.4865 2.0304 0.6742 0.8685 0.5636 0.7264 0.7176 3.3023 0.6605 2.6177 1.3537 1.9065 1.9421 1.2242 1.3910 1.6684 2.5415 1.2160 0.8434 0.9205 1.2607 1.1662 1.1623 1.3705 1.0552 1.0822 1.0864 1.4676 1.5432 1.6128 1.7792 1.9469 3.4761 1.3898 2.9405 1.3522 1.3641 1.3715 1.3386 1.7509 1.7739 1.4240 1.6633 2.7845 7.5768 9.8220 5.3114 5.4459 5.6755 5.4578 5.4838 5.5064 5.3959 5.7860 5.8605 5.9472 6.0237 6.1081 6.1130 6.1753 6.2326 6.3232 6.3931 6.4954 8.0873 0.1251 0.9134 0.1861 0.1025 6.5537 0.0750 0.0291 6.0324 0.1613 0.1468 0.0429 0.4517 84.3658 1.4112 0.0721 0.6886 1.8267 14.5688 1.0761 0.3325 42.2408 12.2657 3.0505 83.5056 0.4467 0.6432 8.3892 8.5486 4.6930 2.1349 0.0301 0.6153 5.6194 0.1247 0.3786 8.5031 3.0463 0.7345 8.0694 0.2294 2.5404 21.6604 0.1422 1.5588 12.1397 0.1496 4.4621 0.1360 12.5460 0.0151 0.2657 0.8794 11.8231 32.7735 9.6975 4.2492 1.9368 52.9162 12.9354 18.0351 0.0230 0.2710 7.0302 12.6837 0.3432 2.7404 22.3796 134.8815 114.3755 11.2600 229.3224 52.5689 1.5600 29.6291 0.3169 8.5640 144.8827 37.0737 0.5185 2.8023 0.1973 120.6686 97.7423 52.8164 16.7132 4.0174 32.9801 44.7328 14.9141 28.8633 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 -0.18 -0.06 -0.06 0.18 0.06 0.06 0.18 -0.03 -0.03 0.12 0.03 0.03 0.13 -0.07 -0.05 -0.05 0.07 0.05 -0.05 -0.01 -0.04 0.24 0.01 0.04 0.24 -0.08 -0.06 -0.01 0.09 0.06 -0.01 0.00 0.00 0.20 0.09 0.06 -0.30 -0.09 -0.06 -0.30 0.00 0.00 -0.29 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 -0.28 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.01 -0.01 -0.14 0.17 0.01 0.14 0.17 0.02 -0.09 -0.13 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