Gaussian 09 GINC-KIMIK2124 CBGUSER 000023282 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 1 1 AuxInfo=1/0/N:4,5,6,9,11,12,13,7,8,3,10,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.4/rA:28N4NC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s3;s2s8;s9s10;s8;s2s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31357.inp" -scrdir="/scratch/" chk=000023282.chk nprocshared=8 mem=31GB #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 000023282 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 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 3 4 5 6 10 13 27 7 9 14 15 16 17 18 19 20 21 22 8 23 10 12 11 24 11 25 13 26 28 1.4466 1.5551 1.5552 1.561 1.3767 1.3689 1.0107 1.3996 1.3935 1.0944 1.0952 1.0935 1.0941 1.0941 1.0943 1.0933 1.0948 1.0941 1.4091 1.0837 1.3965 1.423 1.3978 1.0849 1.3994 1.0849 1.3759 1.0813 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 10 10 13 1 1 7 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 8 7 7 10 3 3 11 2 2 8 9 9 10 8 8 13 2 2 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 5 6 6 13 27 27 7 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 23 23 10 12 12 11 24 24 8 11 11 10 25 25 13 26 26 12 28 28 111.6843 111.6998 115.0698 107.7986 105.0301 104.9927 110.1822 124.8562 124.9616 119.513 119.7058 120.7812 108.6287 108.2736 109.498 109.8494 112.6997 107.8 108.3516 108.2219 107.9946 110.9251 110.4961 110.7441 109.219 108.5726 107.9504 108.8215 111.8563 110.3586 119.1965 122.8479 117.9463 118.7696 134.1626 107.0678 121.0443 123.0137 115.9215 107.1092 130.2238 122.667 117.5413 121.0318 121.4257 107.7098 126.8768 125.4134 107.9311 120.6224 131.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 13 13 27 27 10 10 27 27 1 1 9 9 1 1 7 7 3 3 23 23 7 7 12 12 7 7 10 10 3 3 24 24 2 2 8 8 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 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 10 10 10 10 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 7 9 7 9 7 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 11 8 11 12 28 12 28 8 23 8 23 11 24 11 24 10 12 10 12 2 11 2 11 13 26 13 26 10 25 10 25 9 25 9 25 2 28 2 28 -149.9719 29.9987 89.2127 -90.8168 -30.3609 149.6096 51.8039 171.0567 -71.6572 174.8667 -65.8805 51.4056 -73.5701 45.6827 162.9689 178.6082 -61.037 58.8972 55.5549 175.9097 -64.1561 -56.0337 64.3212 -175.7447 68.4929 -172.9804 -53.3344 -168.2787 -49.752 69.894 -54.7277 63.7989 -176.555 0.0034 -180.0 -179.998 -0.0014 -0.0078 -180.0 179.9936 0.0014 179.9665 -1.1648 -0.0037 178.865 -179.97 1.7462 0.0001 -178.2837 0.0043 179.9953 -178.9199 1.0712 179.9955 -0.0015 0.0023 -179.9947 -179.9988 0.0124 -0.007 -179.9958 0.0027 -179.6086 178.4027 -1.2087 -179.9983 -0.3885 -0.0021 179.6077 0.009 -180.0 179.9981 -0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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= 5886 NPrTT= 29721 LenC2= 5559 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.67D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00256 0.00320 0.00829 0.01821 0.01931 0.02004 0.02035 0.02049 0.02075 0.02094 0.02103 0.02113 0.02141 0.02161 0.02220 0.02286 0.05239 0.05517 0.05656 0.05770 0.05815 0.05882 0.05920 0.06114 0.06517 0.14076 0.14846 0.15479 0.15727 0.15880 0.15983 0.16000 0.16000 0.16001 0.16004 0.16020 0.16041 0.16092 0.16119 0.16276 0.16595 0.17922 0.19007 0.22306 0.23507 0.24146 0.25229 0.26880 0.27161 0.27543 0.32659 0.34103 0.34198 0.34274 0.34312 0.34348 0.34384 0.34454 0.34523 0.34739 0.35141 0.35393 0.35743 0.35844 0.36247 0.38861 0.39046 0.40176 0.41667 0.44269 0.45471 0.45854 0.46603 0.48522 0.48592 0.49347 0.53700 RFO step: Lambda=-6.51277328D-08. 1 2 0.00053805 0.00000019 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.89781 2.90251 2.90236 2.88667 2.63036 2.64796 1.92578 2.65461 2.69734 2.07815 2.08147 2.07491 2.08126 2.07825 2.07466 2.07730 2.07977 2.07722 2.68056 2.06369 2.73091 2.72688 2.65720 2.06831 2.66488 2.06767 2.63430 2.05564 2.05631 1.91412 1.91461 1.96752 1.91407 1.87649 1.87602 1.90778 2.19260 2.18281 2.10825 2.04142 2.13351 1.89152 1.90166 1.91093 1.93035 1.91031 1.91877 1.90097 1.89178 1.91099 1.93073 1.91935 1.90971 1.91182 1.88583 1.91168 1.91262 1.92856 1.91282 2.06097 2.14836 2.07386 2.08388 2.32646 1.87284 2.10068 2.12208 2.06042 1.86791 2.28712 2.12815 2.05917 2.09395 2.13006 1.86554 2.22384 2.19381 1.91070 2.11109 2.26139 -2.08240 1.05763 2.09755 -1.04561 0.00770 -3.13546 1.01799 3.11947 -1.06468 3.12155 -1.06016 1.03888 -1.12694 0.97454 3.07358 -3.13972 -1.03802 1.04411 1.04020 -3.14129 -1.05915 -0.99478 1.10691 -3.09414 1.05474 3.13734 -1.06308 -3.11674 -1.03414 1.04862 -1.05726 1.02534 3.10810 0.00022 -3.14151 3.14148 -0.00025 0.00005 -3.14129 -3.14121 0.00063 3.14155 -0.00006 0.00161 -3.14000 -3.14146 0.00059 -0.00146 3.14059 -0.00046 3.14036 3.14114 -0.00122 3.14061 -0.00086 -0.00040 3.14131 -3.14046 0.00067 0.00043 3.14157 0.00010 -3.14112 3.14125 0.00004 -3.14040 0.00080 0.00104 -3.14095 -0.00030 3.14101 -3.14145 -0.00013 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00038 -0.00034 -0.00037 -0.00033 -0.00037 -0.00034 -0.00009 -0.00009 -0.00012 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 -0.00013 0.00005 0.00004 0.00005 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 -0.00007 -0.00008 -0.00008 -0.00004 -0.00005 -0.00005 -0.00007 -0.00008 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00009 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00010 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00009 -0.00003 -0.00008 0.00001 0.00001 0.00003 0.00007 -0.00002 0.00001 -0.00002 0.00001 -0.00028 0.00013 -0.00003 0.00011 -0.00006 0.00014 0.00008 -0.00001 -0.00007 0.00005 -0.00016 0.00011 -0.00005 -0.00003 -0.00010 0.00004 0.00005 0.00009 0.00006 -0.00006 -0.00008 0.00006 -0.00004 0.00005 0.00007 0.00005 -0.00005 -0.00005 -0.00002 0.00000 -0.00010 0.00006 0.00004 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00006 0.00008 -0.00002 0.00005 -0.00005 0.00000 -0.00011 -0.00003 0.00014 -0.00032 0.00013 -0.00036 0.00009 -0.00061 -0.00016 0.00013 0.00013 0.00016 0.00018 0.00018 0.00021 0.00037 0.00037 0.00040 0.00092 0.00099 0.00097 0.00111 0.00119 0.00117 0.00105 0.00113 0.00110 0.00043 0.00044 0.00043 0.00002 0.00003 0.00002 0.00019 0.00020 0.00020 -0.00019 -0.00009 -0.00003 0.00007 -0.00002 0.00006 -0.00018 -0.00010 0.00024 0.00002 -0.00023 -0.00045 -0.00015 -0.00018 0.00030 0.00027 0.00006 -0.00018 0.00027 0.00003 0.00014 0.00005 0.00032 0.00023 -0.00011 0.00009 -0.00033 -0.00012 -0.00018 -0.00024 -0.00016 -0.00021 -0.00010 -0.00004 0.00002 0.00007 0.00022 0.00013 0.00002 -0.00007 -0.00017 -0.00009 0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00009 -0.00006 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00009 -0.00003 -0.00008 0.00001 0.00002 0.00003 0.00008 -0.00002 0.00002 -0.00002 0.00001 -0.00025 0.00013 -0.00003 0.00009 -0.00008 0.00014 0.00008 -0.00001 -0.00006 0.00002 -0.00013 0.00011 -0.00005 -0.00003 -0.00010 0.00003 0.00007 0.00007 0.00006 -0.00006 -0.00008 0.00006 -0.00004 0.00005 0.00008 0.00005 -0.00005 -0.00006 -0.00001 0.00000 -0.00010 0.00006 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00009 -0.00002 0.00004 -0.00005 0.00001 -0.00010 -0.00004 0.00014 -0.00070 -0.00021 -0.00073 -0.00025 -0.00098 -0.00050 0.00004 0.00003 0.00004 0.00010 0.00010 0.00010 0.00027 0.00027 0.00027 0.00096 0.00104 0.00102 0.00113 0.00121 0.00119 0.00110 0.00117 0.00115 0.00036 0.00036 0.00036 -0.00002 -0.00002 -0.00002 0.00012 0.00012 0.00012 -0.00019 -0.00009 -0.00004 0.00007 -0.00002 0.00006 -0.00018 -0.00010 0.00027 0.00003 -0.00024 -0.00048 -0.00018 -0.00021 0.00031 0.00028 0.00006 -0.00019 0.00029 0.00004 0.00014 0.00005 0.00033 0.00024 -0.00011 0.00010 -0.00034 -0.00013 -0.00020 -0.00024 -0.00017 -0.00021 -0.00009 -0.00005 0.00002 0.00007 0.00023 0.00014 0.00002 -0.00007 2.89763 2.90242 2.90240 2.88668 2.63034 2.64796 1.92578 2.65452 2.69728 2.07816 2.08148 2.07491 2.08128 2.07824 2.07463 2.07728 2.07978 2.07721 2.68066 2.06367 2.73082 2.72689 2.65721 2.06834 2.66496 2.06765 2.63432 2.05563 2.05632 1.91387 1.91474 1.96749 1.91416 1.87641 1.87616 1.90786 2.19258 2.18274 2.10828 2.04129 2.13362 1.89148 1.90163 1.91084 1.93038 1.91038 1.91884 1.90103 1.89172 1.91090 1.93079 1.91931 1.90976 1.91190 1.88588 1.91163 1.91256 1.92854 1.91282 2.06087 2.14842 2.07389 2.08392 2.32642 1.87285 2.10068 2.12208 2.06042 1.86789 2.28712 2.12818 2.05911 2.09404 2.13004 1.86558 2.22379 2.19381 1.91061 2.11105 2.26153 -2.08309 1.05741 2.09682 -1.04586 0.00672 -3.13596 1.01803 3.11950 -1.06464 3.12165 -1.06006 1.03898 -1.12667 0.97481 3.07385 -3.13875 -1.03698 1.04513 1.04134 -3.14008 -1.05797 -0.99369 1.10808 -3.09299 1.05510 3.13770 -1.06273 -3.11676 -1.03416 1.04860 -1.05714 1.02546 3.10822 0.00003 3.14158 3.14144 -0.00018 0.00003 -3.14123 -3.14139 0.00054 -3.14137 -0.00003 0.00137 -3.14048 3.14155 0.00038 -0.00114 3.14087 -0.00040 3.14017 3.14144 -0.00117 3.14074 -0.00082 -0.00007 3.14155 -3.14057 0.00077 0.00009 3.14144 -0.00010 -3.14136 3.14109 -0.00017 -3.14050 0.00075 0.00106 -3.14088 -0.00007 3.14115 -3.14143 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.002510 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.747376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 3 4 5 6 10 13 27 7 9 14 15 16 17 18 19 20 21 22 8 23 10 12 11 24 11 25 13 26 28 1.5335 1.5359 1.5359 1.5276 1.3919 1.4012 1.0191 1.4048 1.4274 1.0997 1.1015 1.098 1.1014 1.0998 1.0979 1.0993 1.1006 1.0992 1.4185 1.0921 1.4451 1.443 1.4061 1.0945 1.4102 1.0942 1.394 1.0878 1.0882 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 10 10 13 1 1 7 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 8 7 7 10 3 3 11 2 2 8 9 9 10 8 8 13 2 2 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 5 6 6 13 27 27 7 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 23 23 10 12 12 11 24 24 8 11 11 10 25 25 13 26 26 12 28 28 109.671 109.6989 112.7304 109.6681 107.5147 107.4883 109.3076 125.6266 125.0658 120.7939 116.9649 122.2411 108.3762 108.9568 109.4885 110.6007 109.4526 109.9374 108.9174 108.3911 109.4914 110.6227 109.9706 109.4185 109.5394 108.0499 109.5312 109.5851 110.4981 109.5963 118.0847 123.0921 118.8232 119.3977 133.2963 107.306 120.3604 121.586 118.0536 107.0233 131.0425 121.9342 117.9819 119.9744 122.0437 106.8877 127.4165 125.6958 109.4753 120.9568 129.568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 13 13 27 27 10 10 27 27 1 1 9 9 1 1 7 7 3 3 23 23 7 7 12 12 7 7 10 10 3 3 24 24 2 2 8 8 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 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 10 10 10 10 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 7 9 7 9 7 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 11 8 11 12 28 12 28 8 23 8 23 11 24 11 24 10 12 10 12 2 11 2 11 13 26 13 26 10 25 10 25 9 25 9 25 2 28 2 -119.3126 60.5975 120.1809 -59.909 0.4413 -179.6486 58.3263 178.7323 -61.0017 178.8516 -60.7425 59.5236 -64.5689 55.8371 176.1031 -179.8924 -59.4741 59.8232 59.5993 -179.9824 -60.6851 -56.9969 63.4214 -177.2813 60.4321 179.7565 -60.9103 -178.5762 -59.2518 60.0814 -60.5765 58.7479 178.0811 0.0127 180.0048 179.9935 -0.0144 0.0029 -179.9828 -179.9781 0.0362 -180.0025 -0.0032 0.0922 -179.9085 180.0079 0.0337 -0.0834 179.9424 -0.0264 179.9296 179.9742 -0.0697 179.9435 -0.0495 -0.023 179.984 -179.9352 0.0386 0.0247 179.9985 0.0055 -179.9727 179.9806 0.0024 -179.9318 0.046 0.0593 -179.9629 -0.0173 179.9668 -179.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:4,5,6,9,11,12,13,7,8,3,10,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.4/rA:28N4NC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s3;s2s8;s9s10;s8;s2s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566108 0.000000 1.446645 4.121486 0.000000 1.555114 6.357735 2.484682 0.000000 1.555188 6.307938 2.484973 2.513071 0.000000 1.560962 6.336646 2.538316 2.472649 2.472091 0.000000 2.458971 3.557549 1.399608 3.737305 3.297485 2.887375 0.000000 3.746039 2.230884 2.422480 4.853090 4.525762 4.266741 1.409064 0.000000 2.456110 3.722910 1.393478 2.806680 3.310407 3.774727 2.428350 2.800280 0.000000 4.210552 1.376727 2.763927 4.993988 4.999414 5.077026 2.414502 1.396506 2.391940 0.000000 3.746812 2.518369 2.429958 4.172156 4.535988 4.917521 2.830606 2.453241 1.397825 1.399443 0.000000 5.058147 2.219643 3.812571 6.228224 5.756846 5.347748 2.608538 1.423040 4.194009 2.267558 3.611952 0.000000 5.989942 1.368907 4.612589 6.996087 6.698926 6.482972 3.655186 2.260401 4.597094 2.251597 3.621587 1.375918 0.000000 2.168741 6.127938 2.666144 1.094415 3.462940 2.792430 3.801294 4.766229 2.824219 4.825896 4.024276 6.097847 6.789147 0.000000 2.164706 7.392414 3.401527 1.095213 2.766048 2.543406 4.531105 5.758966 3.884627 6.026562 5.258428 7.091543 7.954034 1.791987 0.000000 2.179260 6.430448 2.832402 1.093462 2.662538 3.422255 4.212759 5.181702 2.711065 5.083150 4.044333 6.599815 7.225262 1.821268 1.768427 0.000000 2.164978 7.363074 3.406311 2.678082 1.094106 2.628364 4.227362 5.527787 4.222732 6.037959 5.522496 6.741337 7.735008 3.706556 2.477642 2.888167 0.000000 2.163301 6.147851 2.729374 3.460032 1.094123 2.700139 3.073399 4.255425 3.739033 4.941317 4.764863 5.312909 6.345043 4.294600 3.729444 3.694616 1.802566 0.000000 2.160434 6.190599 2.709305 2.746319 1.094262 3.429717 3.698052 4.713411 3.076941 4.905033 4.240300 5.993614 6.755944 3.710324 3.168394 2.444291 1.798024 1.800732 0.000000 2.180714 6.316574 2.865530 3.429230 2.632217 1.093316 2.763647 4.121218 4.236239 5.150308 5.235175 5.016004 6.264662 3.815529 3.523193 4.263799 2.874458 2.397262 3.664127 0.000000 2.173436 7.385372 3.443418 2.582318 2.702287 1.094805 3.956122 5.344338 4.555008 6.095753 5.804396 6.438308 7.571597 3.039531 2.172510 3.519631 2.392547 3.094329 3.676579 1.779402 0.000000 2.164798 6.139416 2.734467 2.749717 3.428390 1.094099 2.936721 4.160314 3.855891 4.948534 4.861111 5.169512 6.261454 2.621858 2.930033 3.792800 3.652959 3.675777 4.274451 1.811913 1.796966 0.000000 2.722558 4.373197 2.186043 4.145415 3.401413 2.592691 1.083718 2.142701 3.425587 3.385504 3.913750 2.909121 4.176542 4.280571 4.733817 4.776180 4.185890 2.950894 4.052901 2.110639 3.643400 2.708681 0.000000 2.723811 4.610933 2.183135 2.514020 3.425440 4.167621 3.428514 3.883901 1.084880 3.355363 2.111089 5.270798 5.599186 2.604841 3.566694 2.052917 4.180227 4.102893 2.980210 4.792575 4.740574 4.312005 4.352339 0.000000 4.621460 2.856938 3.415996 4.795212 5.341632 5.875391 3.915531 3.436312 2.166707 2.172281 1.084939 4.436010 4.154438 4.598244 5.886699 4.481697 6.291349 5.658283 4.884978 6.264180 6.698842 5.801597 4.998591 2.431888 0.000000 5.480538 3.262552 4.411050 6.762462 6.112488 5.497886 3.057124 2.245266 5.032268 3.316549 4.615653 1.081349 2.187875 6.666637 7.522876 7.242098 7.026220 5.531731 6.492778 4.991477 6.564177 5.323745 2.964562 6.116779 5.488718 0.000000 6.305641 1.010689 4.863703 6.948927 7.031194 7.183579 4.474736 3.205828 4.222343 2.123050 2.868068 3.192680 2.116839 6.680321 8.017407 6.908982 8.088202 6.944654 6.796206 7.234574 8.205844 6.973201 5.344929 4.960348 2.818345 4.200411 0.000000 7.065434 2.132997 5.693230 8.071113 7.749578 7.511213 4.704895 3.326071 5.644023 3.266866 4.588958 2.242851 1.080907 7.836807 9.029307 8.293354 8.787697 7.349869 7.796208 7.247589 8.603653 7.259200 5.143724 6.621443 4.987910 2.718933 2.500723 0.000000 1.9732703 0.4871422 0.4265101 -10.08485 -10.05848 -10.04690 -10.04221 -10.03821 -10.03595 -10.02780 -10.00223 -1.08446 -1.03482 -0.91324 -0.84651 -0.83175 -0.82831 -0.82479 -0.78399 -0.76204 -0.70156 -0.67288 -0.66228 -0.62999 -0.62182 -0.61361 -0.60416 -0.56644 -0.54826 -0.54355 -0.53629 -0.52521 -0.51681 -0.51071 -0.50716 -0.50593 -0.50384 -0.49312 -0.47714 -0.47342 -0.43683 -0.43365 -0.37841 -0.33996 -0.30711 -0.17914 -0.15227 -0.13079 -0.09622 -0.09190 -0.08220 -0.07262 -0.05048 -0.04312 -0.03126 -0.02438 -0.01757 -0.01432 0.00050 0.00866 0.01888 0.02175 0.03109 0.03679 0.04099 0.04919 0.05730 0.06506 0.07667 0.08220 0.09704 0.09953 0.10815 0.12550 0.12954 0.13793 0.15405 0.15447 0.15991 0.17334 0.17906 0.18790 0.19544 0.20317 0.21220 0.22247 0.22568 0.22976 0.24152 0.24983 0.26442 0.26958 0.27962 0.28071 0.30233 0.30424 0.31586 0.32125 0.33074 0.34738 0.37361 0.38291 0.39577 0.41981 0.45972 0.47471 0.49095 0.51406 0.53065 0.54637 0.55716 0.57066 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158 159 160 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 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 1.15944 0.83076 0.82233 0.85529 1.00819 0.99365 0.99025 0.19206 0.20462 0.19704 1.15908 0.83114 0.83200 0.70042 0.98916 1.01253 1.14712 0.11546 0.13763 0.44382 1.17425 0.81402 0.75446 0.28861 0.76684 0.95654 0.89966 -0.20454 -0.24127 0.23987 1.17432 0.81417 0.74101 0.71921 0.89796 0.84060 0.92482 0.17653 0.11042 0.17916 1.17434 0.81412 0.74203 0.72109 0.94480 0.98957 0.72472 0.17312 0.22018 0.05626 1.17433 0.81417 0.74198 0.71586 0.96207 0.77229 0.92536 0.19768 0.08424 0.17939 1.17428 0.81395 0.74549 0.56245 0.92371 0.93935 0.78481 0.13634 0.19931 0.23924 1.17425 0.81387 0.75631 0.40133 0.93527 0.91649 0.80868 -0.12847 -0.19045 0.21646 1.17427 0.81408 0.74668 0.52781 0.93832 0.91822 0.80394 0.09322 0.06140 0.25571 1.17426 0.81389 0.76389 0.29705 0.83506 0.96581 0.83068 -0.02133 -0.07565 0.19246 1.17431 0.81409 0.74815 0.54589 0.91643 0.94939 0.77609 0.08119 0.13696 0.22628 1.17424 0.81413 0.74266 0.53434 0.87973 0.95741 0.83228 0.00854 0.19891 0.25145 1.17438 0.81415 0.76822 0.45322 0.98632 0.81624 0.79967 0.14283 0.03974 0.21873 0.50744 0.20050 0.51159 0.23042 0.51220 0.22289 0.51182 0.23138 0.50932 0.21336 0.50972 0.21301 0.51237 0.22272 0.51091 0.23019 0.50821 0.20409 0.51875 0.22836 0.51833 0.24132 0.51549 0.22294 0.51323 0.21017 0.49301 0.17227 0.51200 0.20738 -6.2182 0.4210 0.0211 6.2324 -17.8540 -59.4870 -75.3230 7.0906 0.2115 0.0555 33.0340 -8.5990 -24.4350 7.0906 0.2115 0.0555 10.4148 7.2652 0.8626 10.8017 9.8735 -1.8059 -13.7260 -0.5972 -0.5082 0.1854 -1781.9296 -539.9411 -223.2236 67.0589 9.4334 16.4788 2.3243 -5.0145 -1.1014 -436.1288 -463.3357 -150.3089 0.1739 3.5262 6.0062 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 0 160.1311 AuxInfo=1/0/N:4,5,6,9,11,12,13,7,8,3,10,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.4/rA:28N4NC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s3;s2s8;s9s10;s8;s2s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.691358 0.000000 1.533453 4.158124 0.000000 1.535942 6.383839 2.509236 0.000000 1.535860 6.384384 2.509599 2.511159 0.000000 1.527559 6.419600 2.548554 2.470781 2.470297 0.000000 2.555474 3.617375 1.404759 3.595520 3.602235 2.850063 0.000000 3.842430 2.281154 2.421084 4.746753 4.751805 4.268283 1.418494 0.000000 2.524653 3.762310 1.427372 3.030064 3.024237 3.855689 2.479945 2.834377 0.000000 4.321252 1.391927 2.789261 5.028090 5.028422 5.150886 2.472450 1.445134 2.413831 0.000000 3.832082 2.550265 2.458349 4.338783 4.334745 5.006894 2.887607 2.496589 1.406128 1.410195 0.000000 5.172020 2.282372 3.829281 6.083851 6.090489 5.348362 2.627123 1.443002 4.247572 2.326228 3.673389 0.000000 6.103556 1.401238 4.629472 6.915003 6.918865 6.515949 3.681825 2.279085 4.637682 2.278312 3.664446 1.394011 0.000000 2.152547 6.196618 2.710344 1.099707 3.457859 2.718850 3.483920 4.547553 3.323353 4.925931 4.433312 5.769224 6.620267 0.000000 2.161368 7.456141 3.462044 1.101465 2.741456 2.653642 4.487364 5.732744 4.045280 6.092040 5.394789 7.041196 7.943602 1.809688 0.000000 2.165633 6.267446 2.748843 1.097994 2.738059 3.432367 4.024633 4.967131 2.709331 4.927571 3.978757 6.365193 7.004064 1.794209 1.801002 0.000000 2.160708 7.456715 3.461982 2.731258 1.101357 2.662023 4.497220 5.740256 4.035126 6.091744 5.386961 7.052154 7.950117 3.736214 2.498738 3.072307 0.000000 2.152710 6.212862 2.720579 3.458137 1.099762 2.708437 3.502524 4.567132 3.330049 4.941646 4.443898 5.790429 6.639535 4.280278 3.739083 3.739041 1.809885 0.000000 2.165504 6.252343 2.739559 2.747622 1.097865 3.432430 4.019213 4.957901 2.691767 4.913048 3.960918 6.356831 6.992111 3.740714 3.101812 2.515936 1.801175 1.793772 0.000000 2.159868 6.301194 2.795778 3.436584 2.698577 1.099261 2.773439 4.113990 4.136718 5.116598 5.145777 5.056047 6.271457 3.724599 3.666497 4.285779 3.000639 2.469983 3.717076 0.000000 2.141608 7.480863 3.480262 2.665675 2.660771 1.100565 3.941377 5.359679 4.655616 6.183160 5.911156 6.447506 7.613982 3.061049 2.373192 3.655310 2.376879 3.039487 3.657399 1.797411 0.000000 2.159731 6.307424 2.799445 2.694776 3.435987 1.099216 2.774201 4.117027 4.142737 5.122425 5.152563 5.058235 6.275928 2.477531 2.980165 3.718811 3.669987 3.718763 4.285744 1.806351 1.797499 0.000000 2.814963 4.448446 2.200254 3.900394 3.911201 2.487158 1.092060 2.167571 3.483547 3.457664 3.979447 2.936042 4.216102 3.711964 4.616345 4.567297 4.633526 3.732364 4.566983 2.243415 3.566403 2.238174 0.000000 2.730754 4.678778 2.207234 2.889522 2.877962 4.231595 3.472670 3.928872 1.094502 3.399856 2.150050 5.338685 5.664972 3.412671 3.784804 2.227864 3.765422 3.411837 2.206334 4.638914 4.826419 4.645260 4.396205 0.000000 4.695136 2.907262 3.449854 5.030134 5.023584 5.980270 3.981673 3.497122 2.170651 2.196166 1.094161 4.520599 4.224955 5.173464 6.059002 4.464141 6.046657 5.181316 4.444225 6.155457 6.821626 6.163084 5.073573 2.467594 0.000000 5.602604 3.330060 4.436774 6.561710 6.570663 5.481995 3.081323 2.274439 5.096500 3.384450 4.685729 1.087800 2.212728 6.188246 7.435653 6.992521 7.451041 6.210641 6.986914 5.093807 6.552740 5.093780 2.995665 6.189484 5.579871 0.000000 6.446350 1.019081 4.922666 7.046318 7.045009 7.297276 4.551543 3.268983 4.282051 2.151401 2.920992 3.259636 2.154712 6.889735 8.131707 6.795562 8.129134 6.904214 6.778571 7.212940 8.334406 7.220119 5.433423 5.055721 2.892806 4.270278 0.000000 7.183928 2.171678 5.716507 7.986537 7.990438 7.542890 4.731770 3.347890 5.696374 3.303071 4.646374 2.249410 1.088151 7.653346 9.015522 8.070930 9.022539 7.672600 8.058662 7.258043 8.643220 7.262643 5.177662 6.702901 5.078619 2.722233 2.548377 0.000000 1.9317525 0.4770118 0.4173270 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5886 NPrTT= 29721 LenC2= 5551 LenP2D= 19156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.26D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.480068560404 -536.520144194471 -0.040075634066 -536.675909420770 -0.155765226299 -536.692590749888 -0.016681329118 -536.698437868123 -0.005847118235 -536.699622299225 -0.001184431103 -536.699643867379 -0.000021568153 -536.699652672477 -0.000008805098 -536.699588787190 0.000063885287 -536.699588687863 0.000000099327 -536.699588976817 -0.000000288954 -536.699589049766 -0.000000072949 -536.699589055785 -0.000000006019 -536.699589055930 -0.000000000145 -536.699589056000 -0.000000000070 -536.699589056023 -0.000000000023 -536.699589056 16 5.346008719973e+02 -2.813293837165e+03 9.513134549692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 4160749568 MDV= 4077698283 LenX= 4077698283 LenY= 4077672242 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44641126e+00 1.65630751e-01 8.30327590e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 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 -0.058249672 -0.011032923 -0.001238578 0.006652295 0.028377211 -0.000029623 0.026261446 -0.017405412 -0.005341241 -0.000385987 -0.007069673 0.005684719 0.004826693 0.005474390 -0.007039003 0.008463292 0.008657691 0.002461132 0.001779924 -0.006991574 0.002340958 -0.017193652 -0.022746177 0.000092379 0.005943375 0.027545294 0.003509695 0.005971450 0.032047520 -0.000197901 0.001536443 0.000118956 0.000771316 0.000048607 -0.029260422 -0.000102908 0.011486451 -0.008316135 0.000011799 0.002421728 0.002586461 -0.001351153 -0.003094761 -0.002303677 -0.000190799 0.002420968 0.003608396 -0.000688242 -0.004461691 -0.001034256 0.000817307 0.002224564 -0.001737571 0.002106068 0.001404054 0.002269170 0.003165944 0.002752048 -0.002713787 -0.000241580 -0.003123569 0.001371356 0.000586270 0.002276775 -0.002026843 -0.002885038 -0.003516346 -0.006286701 -0.001098551 -0.005150057 0.002488024 -0.001066764 0.000218288 0.006319013 -0.000026110 0.000220616 -0.004693647 -0.000027805 0.004240527 0.006293203 -0.000023650 0.004026192 -0.003537885 0.000001360 0.058249672 0.010858685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.712479273790 -536.712495297267 -0.000016023477 -536.712495229804 0.000000067463 -536.712495328241 -0.000000098437 -536.712495331573 -0.000000003332 -536.712495332225 -0.000000000652 -536.712495332290 -0.000000000065 -536.712495332270 0.000000000020 -536.712495332 8 5.339467753711e+02 -2.796099829689e+03 9.431425818256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 4160749568 MDV= 4077698283 LenX= 4077698283 LenY= 4077672242 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.283147 -14.164729 -10.095856 -10.092832 -10.092826 -10.091903 -10.066757 -10.052690 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0.90606 0.72356 1.92626 0.67192 -0.07342 -0.05692 0.01835 0.02009 -0.00068 0.00212 -0.06057 0.04706 -0.01977 -0.07365 0.04193 -0.03517 -0.08257 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 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 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 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 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 1.15946 0.83078 0.82384 0.84152 0.99840 0.99449 0.99037 0.23365 0.18417 0.18474 1.15913 0.83115 0.82939 0.72411 0.97899 1.01143 1.13175 0.12399 0.17810 0.42560 1.17438 0.81401 0.75313 0.35433 0.72837 0.93765 0.89625 -0.21766 -0.20433 0.20719 1.17432 0.81418 0.74004 0.71350 0.92698 0.88361 0.85342 0.17591 0.13916 0.13690 1.17432 0.81418 0.74003 0.71352 0.93314 0.98361 0.74741 0.17877 0.20502 0.06773 1.17429 0.81420 0.73842 0.72034 0.96649 0.73642 0.96895 0.22380 0.05826 0.19623 1.17430 0.81396 0.74434 0.59561 0.91676 0.92698 0.79439 0.10272 0.21589 0.24751 1.17431 0.81391 0.75362 0.44643 0.92383 0.88954 0.80990 -0.10992 -0.17406 0.18901 1.17431 0.81415 0.74761 0.52124 0.92891 0.89417 0.81270 0.15815 0.04486 0.24240 1.17432 0.81396 0.76154 0.33170 0.82531 0.93768 0.83416 -0.03150 -0.04727 0.17596 1.17433 0.81411 0.74822 0.55512 0.90802 0.93220 0.78793 0.07168 0.14634 0.22192 1.17429 0.81417 0.74350 0.54878 0.87269 0.94013 0.83141 0.01255 0.19276 0.24870 1.17443 0.81419 0.76805 0.46354 0.97744 0.79904 0.79562 0.14159 0.05001 0.21153 0.50635 0.21298 0.50824 0.23635 0.50933 0.21849 0.50827 0.23638 0.50637 0.21351 0.50942 0.21811 0.50777 0.21516 0.50827 0.22672 0.50784 0.21553 0.51469 0.21394 0.51420 0.25148 0.51099 0.23047 0.50930 0.21594 0.48764 0.17553 0.50896 0.21255 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 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 -0.241426 -0.393628 0.556681 -0.558033 -0.557721 -0.597399 -0.532454 0.283414 -0.338511 0.224135 -0.359866 -0.378983 -0.195447 0.280667 0.255406 0.272185 0.255352 0.280124 0.272473 0.277076 0.265010 0.276627 0.271370 0.234318 0.258540 0.274761 0.336836 0.278492 1.00000 -2.34556412e+00 1.16060719e-01 9.05378742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9618 0.2950 0.2301 5.9736 -17.7388 -60.1709 -74.5981 6.9463 0.9593 4.4310 33.0972 -9.3350 -23.7622 6.9463 0.9593 4.4310 13.9680 6.0115 -0.5967 11.1540 8.9605 1.7692 -12.5774 0.7315 0.8093 7.4021 -1820.6308 -531.1304 -262.8611 66.8937 26.8516 13.6013 -24.1588 20.0258 -61.1173 -446.5156 -471.7493 -144.1731 6.7574 9.4286 -0.2412 0 -536.7124953 7.735E-9 2.122E-5 24.6069282,-6.9403496,-17.6665786,5.164402,0.7132369,3.2943125 C01 [X(C11H15N2)] -2.0044971 0.1437325 0.0773947 @ 0.000014460 0.000022689 0.000052799 -0.000023488 -0.000015741 -0.000016154 0.000018835 -0.000002857 -0.000071756 0.000031181 0.000020686 -0.000005430 -0.000000583 0.000004616 0.000021687 0.000015774 -0.000005537 -0.000008368 -0.000084612 -0.000021566 -0.000011455 0.000037317 0.000062607 -0.000003033 -0.000033252 -0.000031839 0.000001699 -0.000005183 -0.000045608 0.000003659 -0.000017051 0.000042058 0.000020207 -0.000006283 -0.000001930 0.000015576 0.000044295 -0.000020211 -0.000015027 0.000005575 -0.000001151 -0.000001433 -0.000004872 -0.000005205 0.000006266 0.000020004 0.000003746 0.000020133 -0.000009976 0.000000905 0.000002377 0.000009341 -0.000003502 -0.000004126 -0.000010066 -0.000012899 -0.000008708 -0.000000603 -0.000001954 -0.000012137 -0.000002445 -0.000004392 -0.000000987 -0.000002436 0.000007323 0.000000510 -0.000000814 0.000003465 0.000010615 -0.000016713 0.000005062 0.000010126 0.000009130 -0.000006650 -0.000002324 -0.000003975 0.000007170 -0.000005306 0.000003552 -0.000006215 0.000003578 0.000012889 0.000006929 -0.000002987 160.1311 AuxInfo=1/0/N:4,5,6,9,11,12,13,7,8,3,10,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.4/rA:28N4NC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s3;s2s8;s9s10;s8;s2s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000023282 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.1311 1 1 AuxInfo=1/0/N:4,5,6,9,11,12,13,7,8,3,10,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.4/rA:28N4NC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s3;s2s8;s9s10;s8;s2s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13576.inp" -scrdir="/scratch/" chk=000023282-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 000023282 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 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 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 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 2 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 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| 0.000230 0.000062 0.031844 0.008544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.967680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.2979753515 160 372 160 47 47 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 0 160.1311 AuxInfo=1/0/N:4,5,6,9,11,12,13,7,8,3,10,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.4/rA:28N4NC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s3;s2s8;s9s10;s8;s2s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.691358 0.000000 1.533453 4.158124 0.000000 1.535942 6.383839 2.509236 0.000000 1.535860 6.384385 2.509600 2.511158 0.000000 1.527559 6.419601 2.548554 2.470782 2.470297 0.000000 2.555473 3.617375 1.404759 3.595520 3.602235 2.850062 0.000000 3.842430 2.281154 2.421084 4.746753 4.751805 4.268283 1.418494 0.000000 2.524653 3.762310 1.427372 3.030064 3.024238 3.855689 2.479945 2.834377 0.000000 4.321252 1.391927 2.789261 5.028090 5.028423 5.150886 2.472451 1.445134 2.413831 0.000000 3.832082 2.550265 2.458349 4.338783 4.334745 5.006894 2.887608 2.496590 1.406128 1.410196 0.000000 5.172019 2.282373 3.829281 6.083851 6.090489 5.348362 2.627123 1.443002 4.247572 2.326228 3.673390 0.000000 6.103555 1.401237 4.629472 6.915002 6.918865 6.515949 3.681825 2.279085 4.637681 2.278311 3.664446 1.394011 0.000000 2.152546 6.196618 2.710343 1.099707 3.457858 2.718851 3.483919 4.547552 3.323353 4.925931 4.433311 5.769223 6.620266 0.000000 2.161368 7.456141 3.462044 1.101464 2.741456 2.653643 4.487364 5.732743 4.045280 6.092039 5.394789 7.041196 7.943601 1.809688 0.000000 2.165633 6.267446 2.748843 1.097994 2.738059 3.432368 4.024633 4.967131 2.709331 4.927571 3.978757 6.365193 7.004063 1.794210 1.801003 0.000000 2.160708 7.456715 3.461982 2.731258 1.101357 2.662023 4.497220 5.740256 4.035126 6.091744 5.386960 7.052154 7.950117 3.736214 2.498738 3.072308 0.000000 2.152709 6.212862 2.720579 3.458137 1.099762 2.708437 3.502524 4.567132 3.330049 4.941646 4.443897 5.790429 6.639535 4.280277 3.739083 3.739041 1.809885 0.000000 2.165504 6.252343 2.739559 2.747623 1.097866 3.432430 4.019213 4.957901 2.691767 4.913048 3.960917 6.356830 6.992111 3.740714 3.101813 2.515936 1.801175 1.793771 0.000000 2.159868 6.301194 2.795778 3.436584 2.698577 1.099260 2.773438 4.113990 4.136717 5.116598 5.145776 5.056047 6.271456 3.724598 3.666497 4.285779 3.000639 2.469982 3.717076 0.000000 2.141609 7.480864 3.480262 2.665675 2.660771 1.100565 3.941377 5.359680 4.655616 6.183161 5.911156 6.447507 7.613982 3.061049 2.373192 3.655311 2.376879 3.039487 3.657400 1.797412 0.000000 2.159731 6.307424 2.799445 2.694775 3.435987 1.099216 2.774201 4.117027 4.142736 5.122425 5.152563 5.058235 6.275927 2.477530 2.980164 3.718811 3.669987 3.718763 4.285744 1.806351 1.797500 0.000000 2.814963 4.448446 2.200253 3.900393 3.911200 2.487158 1.092059 2.167571 3.483547 3.457664 3.979447 2.936043 4.216102 3.711962 4.616344 4.567297 4.633525 3.732363 4.566983 2.243415 3.566403 2.238174 0.000000 2.730753 4.678778 2.207233 2.889522 2.877961 4.231595 3.472670 3.928871 1.094501 3.399856 2.150050 5.338684 5.664971 3.412670 3.784803 2.227864 3.765422 3.411837 2.206334 4.638913 4.826419 4.645259 4.396204 0.000000 4.695135 2.907262 3.449853 5.030133 5.023584 5.980270 3.981674 3.497122 2.170651 2.196166 1.094161 4.520599 4.224954 5.173463 6.059002 4.464140 6.046656 5.181316 4.444224 6.155456 6.821626 6.163083 5.073573 2.467593 0.000000 5.602603 3.330060 4.436773 6.561709 6.570663 5.481995 3.081322 2.274438 5.096499 3.384449 4.685729 1.087799 2.212728 6.188245 7.435652 6.992520 7.451041 6.210640 6.986913 5.093806 6.552740 5.093780 2.995665 6.189483 5.579870 0.000000 6.446350 1.019081 4.922666 7.046318 7.045009 7.297276 4.551543 3.268983 4.282051 2.151401 2.920993 3.259636 2.154712 6.889735 8.131706 6.795561 8.129134 6.904214 6.778570 7.212940 8.334407 7.220119 5.433423 5.055720 2.892806 4.270278 0.000000 7.183928 2.171678 5.716507 7.986537 7.990438 7.542889 4.731770 3.347890 5.696374 3.303071 4.646374 2.249410 1.088152 7.653345 9.015522 8.070929 9.022539 7.672600 8.058662 7.258043 8.643220 7.262643 5.177662 6.702900 5.078619 2.722233 2.548377 0.000000 C11H15N2(1+) 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 0 160.1311 AuxInfo=1/0/N:4,5,6,9,11,12,13,7,8,3,10,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.4/rA:28N4NC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s3;s2s8;s9s10;s8;s2s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9317522 0.4770118 0.4173270 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= 5886 NPrTT= 29721 LenC2= 5551 LenP2D= 19156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.26D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.501770960181 -536.535834513897 -0.034063553716 -536.689425053169 -0.153590539272 -536.704180895613 -0.014755842444 -536.710902901345 -0.006722005732 -536.712354608633 -0.001451707288 -536.712391492436 -0.000036883804 -536.712402822853 -0.000011330417 -536.712495448213 -0.000092625359 -536.712495193264 0.000000254949 -536.712495629123 -0.000000435859 -536.712495664893 -0.000000035770 -536.712495676516 -0.000000011622 -536.712495676752 -0.000000000236 -536.712495676808 -0.000000000055 -536.712495676812 -0.000000000005 -536.712495677 16 5.339467178072e+02 -2.796099629328e+03 9.431424404921e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048432. 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= 12880 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= 6.10D-15 1.15D-09 XBig12= 4.08D+02 1.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 9.10D+01 1.50D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 4.88D-01 8.88D-02. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 1.30D-04 1.70D-03. 45 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 1.54D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 8.53D-13 9.10D-08. 2 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 5.33D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 389 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.610 7.688 125.040 -0.012 0.004 71.894 348.205 16.810 259.492 -0.047 0.028 109.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179.100S 2017-04-28T01:55:29.000+02:00 -14.28315 -14.16472 -10.09586 -10.09283 -10.09283 -10.09191 -10.06676 -10.05269 -10.04774 -10.04481 -10.04149 -10.03627 -10.01052 -1.07910 -1.02090 -0.90624 -0.84281 -0.82788 -0.82681 -0.81920 -0.78213 -0.75054 -0.69697 -0.67260 -0.65915 -0.62466 -0.61864 -0.61264 -0.60649 -0.56124 -0.54359 -0.54142 -0.53287 -0.52414 -0.51117 -0.50877 -0.50613 -0.50596 -0.49812 -0.49449 -0.47888 -0.47029 -0.43422 -0.43353 -0.38009 -0.33562 -0.31014 -0.17817 -0.15672 -0.12575 -0.09778 -0.08623 -0.07560 -0.07190 -0.06650 -0.05035 -0.03448 -0.02343 -0.02081 -0.01149 -0.00214 0.00111 0.00617 0.01315 0.01768 0.03099 0.03726 0.04420 0.05676 0.06308 0.07321 0.07794 0.08060 0.09267 0.11153 0.11998 0.12234 0.14074 0.14201 0.15212 0.15950 0.17497 0.17627 0.18095 0.20198 0.20564 0.21430 0.21549 0.21704 0.22145 0.22991 0.25215 0.25748 0.26932 0.27497 0.28523 0.29209 0.30032 0.30425 0.30663 0.32131 0.35389 0.36324 0.38261 0.39211 0.41197 0.44266 0.46792 0.48201 0.49473 0.51307 0.52837 0.54546 0.55718 0.58146 0.61363 0.63686 0.68745 0.70840 0.71449 0.75491 0.77117 0.77240 0.79841 0.81160 0.84434 0.87129 0.89128 0.90230 0.92423 0.93178 0.93641 0.98354 0.98625 1.00237 1.01114 1.01754 1.04919 1.07057 1.07279 1.10419 1.11635 1.21362 1.23529 1.32302 1.35337 1.48789 22.16766 22.36682 22.37387 22.40810 22.41380 22.43972 22.45784 22.51468 22.57693 22.61103 22.66132 31.33209 31.38338 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 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 -0.241425 -0.393727 0.556597 -0.558044 -0.557778 -0.597387 -0.532366 0.283197 -0.338486 0.224477 -0.359902 -0.379039 -0.195415 0.280669 0.255416 0.272176 0.255366 0.280133 0.272487 0.277084 0.265001 0.276625 0.271378 0.234312 0.258545 0.274774 0.336842 0.278489 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.241425 -0.056886 0.556597 0.250216 0.250209 0.221323 -0.260988 0.283197 -0.104174 0.224477 -0.101357 -0.104265 0.083074 1.00000 -2.00234462e+00 -1.87751575e-01 -6.29752539e-04 1.86610021e+02 7.68846862e+00 1.25039578e+02 -1.24823947e-02 4.47478120e-03 7.18944519e+01 -5.1043 -0.0004 -0.0003 0.0005 3.9758 6.3148 51.1730 97.0096 184.3027 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 50.6862 96.9991 184.2900 201.5352 222.5020 258.0328 262.5224 284.4873 326.5479 341.0164 376.4449 406.4498 419.4367 461.0603 474.6687 522.6542 584.3062 595.7737 606.6597 636.6620 684.3016 743.4880 775.3805 780.2368 802.5807 817.5709 876.4288 887.4385 895.1061 908.2920 917.4203 936.6561 943.2047 1042.9211 1071.5452 1078.0489 1101.6451 1103.2433 1111.3637 1156.4228 1216.1495 1216.4578 1221.8944 1247.9709 1262.7262 1300.2797 1335.9733 1382.2390 1418.5094 1420.1851 1430.0974 1450.1023 1454.8001 1464.5120 1466.3568 1477.4258 1478.7606 1484.7381 1486.5578 1501.1330 1513.8793 1585.7763 1632.1399 3027.9087 3029.6021 3034.2540 3142.2413 3142.8669 3147.4132 3149.8749 3156.8264 3163.1863 3165.7503 3169.7488 3180.0680 3225.4299 3249.7575 3598.1588 3.2067 3.5764 1.0889 3.3852 3.8034 2.7748 1.1017 3.0175 1.1065 3.1059 2.7595 3.1401 2.7256 3.3378 3.3323 3.2688 2.5855 5.0919 1.2866 3.6036 5.8702 2.5798 5.2481 1.2972 1.7180 3.6047 1.4592 4.9705 1.4688 3.8930 2.5189 2.7130 1.3475 1.1913 1.6625 2.0026 1.4149 1.3025 1.4110 1.4368 1.8218 1.8645 1.9775 1.9354 1.4749 2.1919 1.7803 4.3364 1.1436 1.1368 2.3218 1.0484 1.1847 1.0426 1.3278 1.1333 2.0966 1.0458 4.1612 1.0639 3.9670 6.1480 6.9017 1.0324 1.0325 1.0332 1.1051 1.1052 1.0886 1.1052 1.1053 1.1052 1.1023 1.0989 1.0918 1.0925 1.1073 1.0818 0.0049 0.0198 0.0218 0.0810 0.1109 0.1088 0.0447 0.1439 0.0695 0.2128 0.2304 0.3056 0.2825 0.4181 0.4424 0.5261 0.5201 1.0649 0.2790 0.8606 1.6196 0.8402 1.8590 0.4653 0.6520 1.4196 0.6604 2.3063 0.6933 1.8923 1.2491 1.4024 0.7063 0.7635 1.1247 1.3712 1.0117 0.9340 1.0268 1.1321 1.5875 1.6256 1.7395 1.7760 1.3856 2.1834 1.8721 4.8814 1.3557 1.3510 2.7977 1.2990 1.4773 1.3175 1.6822 1.4574 2.7012 1.3583 5.4180 1.4126 5.3567 9.1090 10.8322 5.5769 5.5834 5.6047 6.4290 6.4317 6.3535 6.4605 6.4899 6.5153 6.5087 6.5054 6.5054 6.6962 6.8898 8.2518 0.1664 6.2206 0.0709 2.1733 6.4401 0.9784 0.1601 2.1764 0.5814 3.4053 0.1717 2.1265 9.5505 4.3250 0.2627 0.0271 26.1265 0.7255 82.4254 9.4195 0.5178 12.4279 3.1622 95.0915 5.3581 23.7343 16.9484 20.5184 5.8425 11.3778 33.4347 15.3642 0.5292 0.0605 10.3606 1.7848 14.3545 0.6029 21.2743 0.0343 2.5129 0.2355 0.3125 11.3649 8.9539 2.6430 4.5362 77.1703 15.7829 17.9510 26.4118 0.0625 7.5784 1.9321 3.7223 37.6298 4.0004 33.8015 73.2911 69.1535 0.2676 5.2457 3.5923 3.2921 5.4637 6.7410 0.5475 0.3045 5.6019 20.7059 1.3856 1.2669 1.3548 6.2695 1.4473 1.1153 0.1154 104.4909 7 7 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.10 0.14 0.12 -0.10 -0.14 0.12 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.11 0.15 0.26 0.03 0.10 0.11 0.17 0.14 0.15 0.24 -0.10 -0.10 0.18 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