Gaussian 09 GINC-KIMIK2034 CBGUSER 000241825 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.15519999999992 0 1 AuxInfo=1/0/N:14,16,10,11,8,9,12,7,13,5,6,15,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:30NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;;s5;s5;s7s8;s7s9;s6;s3s12;s7;s2s3s4;s13;s1;s8;s9;s10;s11;s12;s14;s14;s14;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24530.inp" -scrdir="/scratch/" chk=000241825.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241825 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 14 16 16 16 5 6 17 6 15 13 15 15 29 30 8 9 12 10 11 14 10 18 11 19 20 21 13 22 16 23 24 25 26 27 28 1.4345 1.3951 1.0219 1.3741 1.3843 1.3643 1.3872 1.3862 1.0087 1.0093 1.4108 1.4046 1.4217 1.4041 1.4037 1.4942 1.3937 1.0873 1.3947 1.093 1.0889 1.0893 1.4024 1.0805 1.4917 1.0982 1.0979 1.1001 1.0993 1.1034 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 13 15 15 29 1 1 8 1 1 2 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 6 6 13 3 3 12 7 7 7 23 23 24 2 2 3 13 13 13 26 26 27 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 6 17 17 15 15 29 30 30 8 9 9 2 12 12 11 14 14 10 18 18 11 19 19 8 20 20 9 21 21 13 22 22 12 16 16 23 24 25 24 25 25 3 4 4 26 27 28 27 28 28 127.6515 115.7458 116.2628 116.0593 116.4486 118.8429 118.5712 117.2652 116.7489 123.1259 120.0704 119.9206 118.5079 121.5703 119.1494 120.3964 120.4496 119.6925 120.7751 119.5312 119.4964 120.6458 119.8567 120.6411 119.932 119.4267 120.9487 119.8656 119.1855 118.1797 121.5045 120.3157 122.0406 116.6693 121.2893 112.213 112.3251 110.6977 106.8692 107.1942 107.2487 125.6686 116.9387 117.359 111.2697 112.0007 111.1212 107.2925 107.7493 107.1811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 17 17 15 15 6 6 15 15 13 13 29 29 30 30 1 1 9 9 1 1 8 8 1 1 2 2 11 11 14 14 10 10 14 14 10 10 10 11 11 11 5 5 18 18 5 5 19 19 6 6 22 22 3 3 3 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 5 5 5 5 6 6 6 6 6 6 15 15 13 13 15 15 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 8 9 8 9 2 12 2 12 1 12 3 4 12 16 2 4 2 3 2 3 10 18 10 18 11 19 11 19 13 22 13 22 8 20 8 20 9 21 9 21 23 24 25 23 24 25 7 20 7 20 7 21 7 21 3 16 3 16 26 27 28 26 27 28 153.8595 -28.837 -19.1428 158.1607 0.8386 -178.7737 173.8099 -5.8024 179.6404 -0.7594 2.0768 -175.7441 0.9649 -179.3566 -2.1863 175.6264 -14.5771 167.416 -168.1391 13.854 177.5013 -2.9068 0.1107 179.7026 -177.6004 2.7769 -0.3829 179.9944 179.3347 -0.8155 -0.271 179.5788 -0.2869 179.8891 -179.516 0.6601 0.0093 -179.8171 179.2379 -0.5885 -149.9482 -29.5146 90.3408 30.8329 151.2664 -88.8782 0.2267 -179.9485 -179.3703 0.4545 0.3235 -179.8489 179.9492 -0.2232 0.1624 -179.5013 -179.6892 0.647 -120.3536 -0.2668 119.5756 59.3274 179.4143 -60.7434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 6871 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.71D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00655 0.00852 0.00947 0.01499 0.01540 0.01544 0.01757 0.01808 0.01867 0.01885 0.01918 0.01960 0.01990 0.02050 0.02064 0.02079 0.02082 0.02100 0.02117 0.02137 0.02269 0.05031 0.07159 0.07224 0.07311 0.07441 0.14925 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16014 0.16030 0.16173 0.16236 0.21990 0.22914 0.23083 0.23698 0.24046 0.24958 0.24994 0.25001 0.25025 0.25142 0.25891 0.32570 0.33281 0.33318 0.33695 0.33737 0.33797 0.33896 0.33986 0.34389 0.34885 0.34970 0.35076 0.35803 0.37425 0.40464 0.41124 0.41419 0.43488 0.43915 0.44208 0.44714 0.45091 0.45558 0.46134 0.46432 0.46554 0.47266 0.48422 0.48903 0.51812 0.52749 0.61566 RFO step: Lambda=-1.56277207D-07. 1 2 3 0.00182612 0.00000221 0.00000000 0.00000366 0.00000356 0.00000356 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.68413 2.63132 1.93124 2.58154 2.59405 2.59380 2.59667 2.60168 1.91936 1.92005 2.68941 2.68463 2.70352 2.68131 2.67915 2.87066 2.66034 2.07613 2.66608 2.06008 2.07282 2.07387 2.66386 2.06855 2.86028 2.08745 2.08753 2.09379 2.08945 2.08012 2.08966 2.29989 1.99474 1.98856 2.02395 2.02168 2.08779 2.07119 2.12420 2.03907 2.17166 2.07244 2.09650 2.06757 2.11912 2.04815 2.11596 2.11892 2.10677 2.09084 2.08556 2.08702 2.07164 2.12451 2.11648 2.08623 2.08047 2.13548 2.07854 2.06916 2.05840 2.11773 2.10705 2.12446 2.03569 2.12304 1.94573 1.94708 1.94284 1.88287 1.87042 1.87113 2.21877 2.03408 2.03034 1.94040 1.91078 1.93946 1.89966 1.87406 1.89842 -3.14011 0.00566 0.00187 -3.13554 0.00359 -3.13792 -3.13839 0.00328 3.14016 -0.00151 0.00066 -3.14145 -0.00059 -3.14118 0.00040 -3.14068 0.00289 -3.13916 3.14116 -0.00090 -3.13874 -0.00204 -0.00108 3.13562 3.13809 0.00034 0.00076 -3.13700 -3.14034 0.00115 0.00134 -3.14036 0.00613 -3.13455 -3.11684 0.02566 -0.00653 3.13458 3.11641 -0.02566 -2.61448 -0.50819 1.58117 0.54649 2.65278 -1.54105 -0.00248 3.13821 -3.13920 0.00149 0.00317 -3.13795 3.14081 -0.00031 -0.00022 3.14032 3.14148 -0.00117 -2.11552 -0.01602 2.08133 1.02707 3.12657 -1.05926 -0.00006 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00009 -0.00003 -0.00006 0.00002 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00006 -0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00010 0.00002 -0.00008 -0.00006 0.00003 0.00001 0.00003 0.00002 0.00003 0.00007 0.00009 0.00010 0.00008 0.00006 0.00011 -0.00003 0.00005 0.00004 0.00009 0.00009 0.00005 0.00005 0.00006 0.00006 0.00004 0.00002 0.00005 0.00016 -0.00012 -0.00004 -0.00002 -0.00003 0.00001 0.00004 0.00003 -0.00005 0.00005 0.00000 -0.00003 0.00004 0.00000 -0.00006 0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00006 -0.00004 -0.00006 -0.00006 0.00009 0.00005 -0.00001 -0.00001 0.00010 -0.00007 -0.00002 0.00000 -0.00005 0.00002 0.00006 -0.00004 0.00002 -0.00003 -0.00017 -0.00027 -0.00041 -0.00050 -0.00052 -0.00027 -0.00029 0.00026 0.00028 -0.00009 0.00030 0.00005 0.00008 -0.00007 -0.00047 -0.00177 -0.00141 0.00121 0.00156 -0.00030 -0.00021 -0.00017 -0.00008 0.00032 0.00064 0.00018 0.00050 -0.00028 -0.00034 -0.00030 -0.00036 0.00004 0.00001 -0.00005 -0.00008 -0.00003 -0.00005 0.00006 0.00003 0.00012 0.00011 0.00012 0.00003 0.00002 0.00003 0.00006 0.00009 -0.00002 0.00000 -0.00008 -0.00005 -0.00042 -0.00039 0.00013 0.00010 0.00018 0.00016 -0.00013 -0.00009 -0.00009 -0.00011 -0.00007 -0.00007 -0.00018 -0.00001 0.00005 0.00001 0.00004 -0.00003 0.00007 0.00009 -0.00004 -0.00003 0.00002 0.00010 0.00001 -0.00004 -0.00012 -0.00005 -0.00014 -0.00001 -0.00014 0.00002 -0.00003 0.00000 -0.00009 -0.00008 0.00010 -0.00005 -0.00007 -0.00008 -0.00006 -0.00006 -0.00004 0.00016 0.00001 -0.00016 0.00009 0.00004 -0.00008 -0.00020 0.00029 0.00003 0.00010 -0.00013 0.00014 -0.00009 -0.00004 -0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00004 0.00004 -0.00019 0.00016 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00004 -0.00015 0.00010 -0.00003 -0.00007 -0.00017 0.00012 0.00008 0.00010 -0.00013 0.00012 0.00001 -0.00008 -0.00014 -0.00014 0.00020 0.00004 0.00013 0.00215 0.00240 0.00053 0.00078 -0.00125 -0.00240 0.00037 -0.00078 -0.00079 0.00040 0.00024 0.00030 0.00012 0.00043 -0.00050 -0.00056 -0.00093 -0.00087 0.00009 0.00014 0.00022 0.00015 -0.00002 -0.00008 -0.00019 -0.00042 0.00007 -0.00017 0.00044 0.00037 -0.00073 -0.00080 -0.00001 0.00011 0.00009 0.00020 0.00006 -0.00002 -0.00004 -0.00012 0.00051 0.00059 0.00055 0.00061 0.00069 0.00065 -0.00001 -0.00012 0.00005 -0.00006 -0.00009 -0.00001 0.00015 0.00023 0.00045 0.00012 0.00052 0.00019 -0.00107 -0.00095 -0.00097 -0.00076 -0.00064 -0.00066 -0.00019 -0.00003 0.00004 -0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00012 0.00004 0.00003 -0.00002 0.00005 -0.00007 0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00015 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00031 -0.00011 -0.00020 0.00007 0.00001 -0.00010 -0.00018 0.00029 -0.00001 0.00014 -0.00013 0.00010 -0.00006 -0.00005 -0.00008 0.00003 0.00005 0.00008 -0.00006 -0.00003 0.00002 -0.00013 0.00011 0.00003 0.00002 -0.00005 0.00008 -0.00001 -0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00008 0.00007 -0.00009 -0.00013 -0.00008 0.00017 0.00007 0.00009 -0.00003 0.00005 -0.00001 -0.00008 -0.00019 -0.00012 0.00026 0.00000 0.00014 0.00212 0.00223 0.00026 0.00037 -0.00175 -0.00292 0.00011 -0.00107 -0.00053 0.00068 0.00014 0.00060 0.00017 0.00051 -0.00057 -0.00102 -0.00269 -0.00229 0.00130 0.00170 -0.00009 -0.00006 -0.00019 -0.00016 0.00013 0.00022 0.00024 0.00033 0.00016 0.00003 -0.00103 -0.00116 0.00003 0.00011 0.00004 0.00012 0.00003 -0.00007 0.00002 -0.00008 0.00063 0.00070 0.00066 0.00065 0.00071 0.00068 0.00005 -0.00003 0.00003 -0.00006 -0.00017 -0.00006 -0.00026 -0.00016 0.00057 0.00022 0.00071 0.00035 -0.00120 -0.00105 -0.00107 -0.00086 -0.00071 -0.00073 2.68395 2.63129 1.93128 2.58152 2.59399 2.59379 2.59665 2.60170 1.91935 1.92003 2.68946 2.68475 2.70356 2.68134 2.67913 2.87071 2.66028 2.07617 2.66604 2.06007 2.07284 2.07391 2.66386 2.06856 2.86043 2.08745 2.08753 2.09377 2.08943 2.08009 2.08967 2.30021 1.99462 1.98836 2.02402 2.02169 2.08769 2.07101 2.12449 2.03906 2.17181 2.07231 2.09660 2.06751 2.11907 2.04807 2.11599 2.11897 2.10686 2.09078 2.08553 2.08704 2.07151 2.12463 2.11651 2.08625 2.08042 2.13556 2.07854 2.06909 2.05838 2.11774 2.10706 2.12447 2.03561 2.12310 1.94564 1.94694 1.94275 1.88304 1.87048 1.87122 2.21874 2.03412 2.03032 1.94032 1.91059 1.93934 1.89992 1.87406 1.89856 -3.13799 0.00789 0.00213 -3.13517 0.00184 -3.14084 -3.13829 0.00222 3.13963 -0.00084 0.00080 -3.14085 -0.00042 -3.14068 -0.00017 3.14148 0.00020 -3.14145 -3.14073 0.00081 -3.13883 -0.00209 -0.00127 3.13546 3.13823 0.00056 0.00100 -3.13666 -3.14017 0.00118 0.00031 -3.14152 0.00616 -3.13444 -3.11680 0.02578 -0.00650 3.13451 3.11643 -0.02574 -2.61384 -0.50749 1.58183 0.54713 2.65349 -1.54038 -0.00242 3.13818 -3.13917 0.00143 0.00300 -3.13801 3.14054 -0.00047 0.00035 3.14054 -3.14100 -0.00081 -2.11672 -0.01707 2.08027 1.02621 3.12586 -1.05999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000021 0.007183 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.481290e-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 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 14 16 16 16 5 6 17 6 15 13 15 15 29 30 8 9 12 10 11 14 10 18 11 19 20 21 13 22 16 23 24 25 26 27 28 1.4204 1.3924 1.022 1.3661 1.3727 1.3726 1.3741 1.3767 1.0157 1.016 1.4232 1.4206 1.4306 1.4189 1.4177 1.5191 1.4078 1.0986 1.4108 1.0901 1.0969 1.0974 1.4097 1.0946 1.5136 1.1046 1.1047 1.108 1.1057 1.1008 1.1058 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 6 13 15 15 29 1 1 8 1 1 2 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 6 6 13 3 3 12 7 7 7 23 23 24 2 2 3 13 13 13 26 26 27 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 6 17 17 15 15 29 30 30 8 9 9 2 12 12 11 14 14 10 18 18 11 19 19 8 20 20 9 21 21 13 22 22 12 16 16 23 24 25 24 25 25 3 4 4 26 27 28 27 28 28 131.7741 114.2901 113.9359 115.9636 115.8337 119.6217 118.6704 121.7076 116.8301 124.4272 118.7422 120.1207 118.463 121.4164 117.3505 121.2355 121.4051 120.7093 119.7964 119.4937 119.5775 118.6964 121.7257 121.2656 119.5322 119.2022 122.3539 119.0918 118.5543 117.9377 121.3369 120.7254 121.7223 116.6365 121.6411 111.4821 111.5592 111.3163 107.8804 107.167 107.2078 127.1262 116.544 116.3298 111.1766 109.4794 111.1226 108.8426 107.3758 108.7714 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 5 5 17 17 15 15 6 6 15 15 13 13 29 29 30 30 1 1 9 9 1 1 8 8 1 1 2 2 11 11 14 14 10 10 14 14 10 10 10 11 11 11 5 5 18 18 5 5 19 19 6 6 22 22 3 3 3 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 5 5 5 5 6 6 6 6 6 6 15 15 13 13 15 15 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 8 9 8 9 2 12 2 12 1 12 3 4 12 16 2 4 2 3 2 3 10 18 10 18 11 19 11 19 13 22 13 22 8 20 8 20 9 21 9 21 23 24 25 23 24 25 7 20 7 20 7 21 7 21 3 16 3 16 26 27 28 26 27 -179.9151 0.3244 0.1072 -179.6533 0.2057 -179.7896 -179.8166 0.1881 179.9182 -0.0867 0.0377 -179.992 -0.0341 -179.9766 0.0227 180.0523 0.1657 -179.8607 -180.025 -0.0513 -179.8368 -0.1167 -0.0621 179.658 179.7996 0.0196 0.0433 -179.7366 -179.928 0.0659 0.0768 -179.9293 0.3515 -179.5964 -178.5819 1.4702 -0.3744 179.5983 178.557 -1.4702 -149.7985 -29.1169 90.5941 31.3115 151.9931 -88.2959 -0.1419 179.8062 -179.8629 0.0852 0.1818 -179.791 179.9549 -0.018 -0.0126 179.9271 -180.0065 -0.0668 -121.2106 -0.918 119.2517 58.8468 179.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:14,16,10,11,8,9,12,7,13,5,6,15,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:30NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;;s5;s5;s7s8;s7s9;s6;s3s12;s7;s2s3s4;s13;s1;s8;s9;s10;s11;s12;s14;s14;s14;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397214 0.000000 4.193896 2.465838 0.000000 4.756767 2.361453 2.369240 0.000000 1.434524 2.957316 5.213198 5.177540 0.000000 1.395082 1.374064 2.799238 3.596697 2.539509 0.000000 4.240494 5.235705 7.684870 6.975773 2.808183 5.250645 0.000000 2.422826 4.285464 6.456947 6.506214 1.410824 3.720490 2.430711 0.000000 2.496575 2.917346 5.354571 4.720873 1.404573 3.107423 2.434942 2.439071 0.000000 3.708200 5.251253 7.579612 7.286377 2.425025 4.928240 1.404053 1.393691 2.804967 0.000000 3.754716 4.215425 6.670967 5.758552 2.418057 4.485060 1.403663 2.798204 1.394682 2.421066 0.000000 2.420920 2.440264 2.420351 4.111254 3.793444 1.421725 6.579450 4.798454 4.499693 6.110289 5.879253 0.000000 3.690957 2.804131 1.364323 3.596349 4.958959 2.423021 7.660215 6.067352 5.428701 7.326961 6.810289 1.402372 0.000000 5.734284 6.617257 9.081233 8.169803 4.302355 6.726171 1.494214 3.798536 3.801961 2.515370 2.515702 8.068354 9.124493 0.000000 3.631517 1.384328 1.387242 1.386158 4.338152 2.340012 6.559181 5.652970 4.224918 6.625788 5.465490 2.726777 2.339181 7.896234 0.000000 4.943490 4.295351 2.431764 4.799591 6.297685 3.808454 9.055363 7.305335 6.869065 8.621962 8.257558 2.522842 1.491701 10.534052 3.696258 0.000000 1.021905 3.292790 4.719456 5.623763 2.091818 2.062088 4.737388 2.561372 3.352941 3.939392 4.489705 2.549974 3.942685 6.203206 4.400514 4.974763 0.000000 2.636335 4.784140 6.703464 7.085395 2.177754 3.962436 3.411344 1.087349 3.428632 2.149093 3.885494 4.781444 6.118467 4.663429 6.089169 7.209450 2.357467 0.000000 2.758496 2.318443 4.667039 3.816418 2.175417 2.875085 3.421846 3.434021 1.092970 3.897909 2.158115 4.233751 4.937332 4.672937 3.463954 6.400798 3.727755 4.339997 0.000000 4.570867 6.261609 8.534866 8.323910 3.410252 5.847269 2.163939 2.149215 3.893816 1.088854 3.410177 6.941424 8.203511 2.725382 7.631778 9.438420 4.625644 2.464618 4.986762 0.000000 4.638983 4.663629 7.056377 5.813274 3.402252 5.173966 2.163263 3.887520 2.147895 3.410230 1.089319 6.577474 7.368994 2.725102 5.767489 8.840045 5.447023 4.974813 2.469998 4.313545 0.000000 2.669690 3.420113 3.391494 5.191239 4.103191 2.189587 6.903483 4.870871 5.038987 6.245310 6.375817 1.080502 2.159592 8.395439 3.807177 2.743923 2.361452 4.634015 4.943437 6.963901 7.172542 0.000000 6.250714 6.754851 9.207350 8.026817 4.827484 7.077229 2.163170 4.557941 4.066040 3.390434 2.693202 8.470555 9.409571 1.098159 7.940076 10.862600 6.847375 5.494853 4.763895 3.715120 2.498101 8.916259 0.000000 6.231313 7.268224 9.709985 8.890711 4.831065 7.290989 2.164337 4.061335 4.566791 2.688987 3.395437 8.590568 9.690874 1.097891 8.563922 11.069241 6.595832 4.750802 5.511763 2.489701 3.721896 8.849337 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2.538250 3.274954 1.008722 4.990441 3.900107 6.426430 6.272566 4.328568 6.884397 5.186493 4.690744 4.401319 7.515581 2.070752 5.694928 5.802288 6.961984 3.440115 7.922409 5.124758 5.758238 7.273214 8.242217 8.156964 6.338269 5.727130 6.351837 0.000000 5.641563 3.268034 2.542643 1.009324 6.146699 4.400312 7.962765 7.460519 5.727472 8.263336 6.749630 4.683481 3.895309 9.138109 2.068428 4.865332 6.454568 7.994009 4.823453 9.289413 6.769275 5.746845 8.957807 9.844537 9.762097 5.572444 4.599059 5.580239 1.723103 0.000000 1.3628894 0.2415242 0.2080287 -9.98219 -9.94379 -9.94274 -9.90125 -9.89943 -9.89548 -9.89432 -9.89207 -9.88919 -9.88424 -9.88235 -0.90950 -0.87184 -0.81867 -0.79610 -0.77226 -0.71110 -0.68951 -0.67484 -0.65031 -0.61396 -0.59022 -0.56169 -0.54712 -0.52679 -0.49546 -0.49084 -0.45944 -0.43928 -0.42448 -0.41678 -0.40716 -0.40108 -0.39153 -0.37853 -0.37209 -0.37080 -0.36312 -0.34777 -0.33944 -0.33134 -0.32906 -0.30865 -0.30175 -0.29475 -0.26134 -0.24080 -0.23712 -0.22211 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1.417746 2.801466 1.410827 2.423149 0.000000 2.425782 2.439343 2.430191 4.089558 3.806836 1.430641 6.666855 4.808683 4.566891 6.147634 5.959065 0.000000 3.699566 2.804288 1.372582 3.573333 4.993463 2.433837 7.787641 6.119809 5.505301 7.411804 6.915802 1.409655 0.000000 5.807608 6.835113 9.287363 8.449305 4.389894 6.860533 1.519089 3.858463 3.870161 2.560523 2.561668 8.182745 9.284040 0.000000 3.612932 1.372712 1.374097 1.376747 4.393384 2.322177 6.749780 5.781517 4.275515 6.801117 5.587081 2.712823 2.327201 8.129352 0.000000 4.978175 4.317239 2.457192 4.794001 6.345830 3.843818 9.188360 7.352724 6.973699 8.699967 8.383795 2.552786 1.513597 10.697791 3.705257 0.000000 1.021969 3.269442 4.689622 5.574542 2.063043 2.034202 4.760225 2.506083 3.378511 3.911801 4.509608 2.509847 3.910850 6.250950 4.356345 4.966366 0.000000 2.629023 4.931231 6.804312 7.248970 2.187773 4.012406 3.451762 1.098639 3.445290 2.170670 3.900048 4.760739 6.149361 4.730310 6.221721 7.222032 2.259905 0.000000 2.755551 2.242206 4.673006 3.731620 2.166548 2.879186 3.469597 3.430266 1.090146 3.915543 2.190065 4.297290 4.994130 4.750773 3.418534 6.502754 3.753296 4.340187 0.000000 4.587990 6.460613 8.694327 8.577375 3.447409 5.931804 2.179610 2.166066 3.922279 1.096888 3.423013 6.967060 8.285839 2.768954 7.832226 9.503108 4.584021 2.483847 5.012291 0.000000 4.668870 4.750960 7.167735 5.926821 3.433577 5.244319 2.174251 3.898860 2.162166 3.420791 1.097442 6.673294 7.485447 2.763751 5.873900 8.986530 5.483589 4.997457 2.508920 4.335539 0.000000 2.679197 3.430480 3.418373 5.184173 4.092420 2.207673 6.943777 4.813595 5.108411 6.212397 6.438460 1.094628 2.182223 8.458018 3.807446 2.784739 2.317118 4.515806 5.039487 6.898850 7.265848 0.000000 6.315751 7.027212 9.479903 8.410758 4.907821 7.234487 2.181024 4.610747 4.126923 3.428754 2.735650 8.608268 9.613315 1.104631 8.249806 11.068204 6.871548 5.557029 4.840288 3.756207 2.533642 8.987268 0.000000 6.291871 7.568671 9.992870 9.305077 4.912123 7.450664 2.182021 4.114801 4.630700 2.725684 3.436672 8.704436 9.880895 1.104676 8.895254 11.245482 6.595202 4.810225 5.584452 2.522508 3.762587 8.868247 1.786011 0.000000 6.281983 7.269071 9.704764 8.828711 4.890310 7.315600 2.181501 4.362345 4.361534 3.102622 3.087763 8.630541 9.717846 1.107984 8.541951 11.128226 6.717875 5.194269 5.196987 3.221310 3.188646 8.906911 1.780543 1.781047 0.000000 5.206137 4.839436 3.205002 5.486655 6.591913 4.214147 9.439247 7.492717 7.326312 8.860132 8.719888 2.873834 2.173167 10.952830 4.363608 1.105688 5.062741 7.265358 6.940191 9.603815 9.377565 2.838126 11.331235 11.412682 11.464235 0.000000 5.829687 4.775750 2.503253 4.709332 7.140912 4.581220 9.930150 8.241124 7.613193 9.551400 9.019425 3.445721 2.147980 11.421288 3.873764 1.100754 5.933789 8.193260 7.015405 10.404722 9.523850 3.840678 11.720205 12.025710 11.844121 1.794539 0.000000 5.216764 4.837467 3.192832 5.472760 6.601705 4.220153 9.449255 7.505359 7.333748 8.872765 8.728236 2.885000 2.172577 10.957925 4.354310 1.105803 5.077506 7.280915 6.945836 9.618486 9.385125 2.859941 11.416324 11.494345 11.306708 1.782026 1.793835 0.000000 4.818043 2.515993 3.265325 1.015684 5.046107 3.872428 6.654636 6.453989 4.313319 7.128785 5.286444 4.678386 4.396183 7.801262 2.075901 5.710686 5.758812 7.172092 3.229792 8.222697 5.170829 5.757985 7.675410 8.703650 8.163543 6.371416 5.697435 6.358408 0.000000 5.626161 3.260526 2.496946 1.016045 6.222742 4.382652 8.214191 7.642943 5.776624 8.511450 6.899630 4.660311 3.860186 9.449730 2.066403 4.835915 6.414616 8.191702 4.744682 9.584452 6.891455 5.737575 9.384387 10.312749 9.817959 5.563112 4.518651 5.545030 1.774471 0.000000 1.3849219 0.2339597 0.2006580 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 6836 LenP2D= 22494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -683.489844619676 -683.569588675169 -0.079744055492 -683.756209235794 -0.186620560625 -683.766730084076 -0.010520848283 -683.800562025632 -0.033831941555 -683.802618690339 -0.002056664707 -683.802761753721 -0.000143063383 -683.802793608938 -0.000031855217 -683.802795913678 -0.000002304739 -683.802828850684 -0.000032937006 -683.802829008917 -0.000000158233 -683.802829030575 -0.000000021658 -683.802829144851 -0.000000114276 -683.802829149936 -0.000000005085 -683.802829150204 -0.000000000267 -683.802829150231 -0.000000000028 -683.802829150226 0.000000000006 -683.802829150 17 6.807457650800e+02 -3.590893093074e+03 1.226446010741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.74768451e-01 4.24669234e-01 1.80563625e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004172951 -0.011192296 0.002277564 0.007906977 -0.001699675 -0.001800590 -0.006085555 -0.017754509 0.000133345 -0.000002038 0.009783330 0.005217697 0.016811854 0.013902690 -0.000448520 -0.000682378 -0.002806471 0.000215624 -0.006730425 -0.003453569 0.002360018 0.002495535 0.001246004 -0.001103527 0.009706883 -0.009757470 -0.006279319 -0.003437606 0.002819603 0.000879861 -0.000900004 -0.001327694 0.000267825 -0.001005658 -0.003899676 -0.000258509 -0.003154275 -0.005762167 0.002143369 -0.010616073 -0.004103643 0.000426567 -0.001398117 0.012774752 -0.003196660 0.014221070 0.003451526 -0.000136072 0.001160135 -0.001386556 0.000630805 0.002967838 0.005940967 0.001983335 0.000147781 0.003455792 0.002057073 -0.004291671 0.002275957 0.001857068 -0.001488841 -0.004351602 -0.001276763 -0.001038305 0.009580764 -0.001079277 0.000539599 -0.004368374 -0.000281607 -0.002251002 0.003041862 0.002747919 -0.003865255 0.000161366 -0.004064517 -0.000548751 0.004198320 0.002330160 -0.003710471 -0.002391569 0.000179175 -0.000383196 0.003458799 -0.003071524 -0.009779923 -0.001749640 -0.001228478 0.009584821 -0.000086822 -0.001482043 0.017754509 0.005402327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.809778780216 -683.809804202368 -0.000025422152 -683.809804178247 0.000000024121 -683.809804333861 -0.000000155614 -683.809804372737 -0.000000038876 -683.809804374973 -0.000000002236 -683.809804375092 -0.000000000119 -683.809804375100 -0.000000000008 -683.809804375109 -0.000000000009 -683.809804375 9 6.804274676060e+02 -3.576803804371e+03 1.219527009323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.037470 -14.008119 -13.986261 -13.979878 -9.995707 -9.985241 -9.947671 -9.947523 -9.905265 -9.903107 -9.899595 -9.899079 -9.895600 -9.889582 -9.887868 -9.887200 -0.915597 -0.877462 -0.817445 -0.800905 -0.766426 -0.709979 -0.686639 -0.669126 -0.649593 -0.614817 -0.591804 -0.563324 -0.546366 -0.528516 -0.494864 -0.489623 -0.460655 -0.438473 -0.425630 -0.417979 -0.405989 -0.396154 -0.394773 -0.377579 -0.368940 -0.366367 -0.363936 -0.345206 -0.344390 -0.334484 -0.332391 -0.310183 -0.300759 -0.292218 -0.262501 -0.243639 -0.242480 -0.219128 -0.195457 -0.191805 -0.171695 -0.049052 -0.034002 -0.028624 -0.001158 0.051631 0.073033 0.090701 0.093927 0.104307 0.106236 0.110134 0.116970 0.117962 0.138080 0.148398 0.149676 0.159938 0.164675 0.169053 0.175193 0.182703 0.187046 0.193889 0.207744 0.212580 0.215311 0.234324 0.242890 0.250995 0.254723 0.265969 0.268945 0.270016 0.277172 0.287133 0.291484 0.297873 0.311124 0.321010 0.322885 0.334866 0.338874 0.340319 0.355359 0.360122 0.365301 0.367963 0.372288 0.385559 0.391265 0.400239 0.403776 0.413078 0.416907 0.419991 0.424434 0.430517 0.437797 0.445701 0.460073 0.473927 0.479820 0.492509 0.506669 0.517818 0.522371 0.551320 0.581497 0.584731 0.591360 0.614211 0.631541 0.636912 0.657813 0.666281 0.676818 0.713824 0.715325 0.747171 0.753241 0.782392 0.799265 0.820601 0.847635 0.878496 0.889247 0.897627 0.907761 0.924600 0.929734 0.949834 0.968949 0.981551 0.999585 1.022026 1.028610 1.046514 1.055956 1.067804 1.082620 1.108353 1.109736 1.152586 1.195958 1.201768 1.253138 1.268401 1.296211 1.315006 1.346841 1.376981 1.415453 1.459341 1.481994 1.556607 22.306290 22.376299 22.464844 22.531987 22.557607 22.584744 22.620087 22.633339 22.663400 22.714385 22.715383 22.792043 31.463673 31.510202 31.552485 31.574021 22.044882 22.045925 22.045177 22.045863 15.957861 15.957161 15.957086 15.957095 15.956577 15.954665 15.955227 15.953457 15.954906 15.954081 15.955425 15.956282 1.825614 1.906342 1.899216 2.034155 1.564144 1.690790 1.616956 1.593563 1.517245 1.562626 1.637248 1.649534 1.490829 1.543759 1.378323 1.485566 1.473018 1.524467 1.562901 1.313828 1.361472 1.081131 1.434044 1.331880 0.981075 1.193302 0.997092 1.505157 1.210595 1.182458 1.197482 1.492872 1.129402 1.354270 1.332210 1.896480 1.423430 1.131093 1.604594 1.914367 1.537536 1.714593 1.470598 1.530895 1.764487 1.262258 1.332400 2.001460 1.280337 1.143015 1.187576 1.614787 1.222521 1.256800 1.118241 1.488667 1.341012 1.223167 1.307529 1.429549 1.053026 1.280134 1.646862 1.074675 1.688645 1.347977 1.402181 1.268519 1.498440 1.276668 1.365673 1.282893 1.213450 1.274514 1.503415 1.482515 1.775260 1.345229 1.501146 1.495515 2.036757 1.468012 1.424814 1.311966 2.266945 1.415099 1.984912 1.733904 1.631479 2.157363 2.103014 1.944627 1.642650 2.471142 1.796395 1.748483 1.815870 1.642923 2.231115 2.498267 1.611995 2.707946 2.484264 2.031568 1.956317 2.110019 2.211086 1.821255 3.553240 2.189886 2.909648 2.605558 2.185652 3.252626 2.740410 1.862836 2.007499 2.123104 2.179371 2.431137 2.228383 2.345973 2.781980 2.805761 2.643658 2.793484 2.675269 3.076906 2.919587 2.769404 3.064521 2.894222 2.990720 2.857355 2.630424 2.780643 2.781968 2.832015 2.838270 2.535668 2.618867 2.770468 2.642744 2.668288 2.564930 2.612471 2.581373 2.579376 2.899489 3.010235 3.155909 2.796391 3.911447 3.937725 3.220449 3.943890 57.409332 57.408330 57.399381 57.406356 57.412685 57.408163 57.399655 57.389537 57.383491 57.396978 57.388734 57.382551 80.072210 80.071368 80.072154 80.070844 6.804274676060D+02 PT1597.700S 2018-01-19T02:27:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.488605 -0.131640 -0.105727 -0.570717 0.471664 0.278450 0.472505 -0.465975 -0.323936 -0.387477 -0.412340 -0.501070 0.281642 -0.824292 -0.055709 -0.791964 0.302456 0.230140 0.289327 0.234300 0.234002 0.229049 0.225583 0.223343 0.234147 0.229459 0.254766 0.230588 0.317329 0.320702 0.00000 -9.98524 -9.94767 -9.94752 -9.90526 -9.90311 -9.89960 -9.89908 -9.89560 -9.88958 -9.88787 -9.88720 -0.91560 -0.87746 -0.81744 -0.80090 -0.76643 -0.70998 -0.68664 -0.66913 -0.64959 -0.61482 -0.59180 -0.56332 -0.54637 -0.52852 -0.49486 -0.48962 -0.46066 -0.43847 -0.42563 -0.41798 -0.40599 -0.39615 -0.39477 -0.37758 -0.36894 -0.36637 -0.36394 -0.34521 -0.34439 -0.33448 -0.33239 -0.31018 -0.30076 -0.29222 -0.26250 -0.24364 -0.24248 -0.21913 -0.19546 -0.19180 -0.17170 -0.04905 -0.03400 -0.02862 -0.00116 0.05163 0.07303 0.09070 0.09393 0.10431 0.10624 0.11013 0.11697 0.11796 0.13808 0.14840 0.14968 0.15994 0.16467 0.16905 0.17519 0.18270 0.18705 0.19389 0.20774 0.21258 0.21531 0.23432 0.24289 0.25100 0.25472 0.26597 0.26894 0.27002 0.27717 0.28713 0.29148 0.29787 0.31112 0.32101 0.32288 0.33487 0.33887 0.34032 0.35536 0.36012 0.36530 0.36796 0.37229 0.38556 0.39127 0.40024 0.40378 0.41308 0.41691 0.41999 0.42443 0.43052 0.43780 0.44570 0.46007 0.47393 0.47982 0.49251 0.50667 0.51782 0.52237 0.55132 0.58150 0.58473 0.59136 0.61421 0.63154 0.63691 0.65781 0.66628 0.67682 0.71382 0.71532 0.74717 0.75324 0.78239 0.79926 0.82060 0.84764 0.87850 0.88925 0.89763 0.90776 0.92460 0.92973 0.94983 0.96895 0.98155 0.99959 1.02203 1.02861 1.04651 1.05596 1.06780 1.08262 1.10835 1.10974 1.15259 1.19596 1.20177 1.25314 1.26840 1.29621 1.31501 1.34684 1.37698 1.41545 1.45934 1.48199 1.55661 22.30629 22.37630 22.46484 22.53199 22.55761 22.58474 22.62009 22.63334 22.66340 22.71438 22.71538 22.79204 31.46367 31.51020 31.55248 31.57402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03747 -14.00812 -13.98626 -13.97988 -9.99571 -9.98524 -9.94767 -9.94752 -9.90526 -9.90311 -9.89960 -9.89908 -9.89560 -9.88958 -9.88787 -9.88720 -0.91560 -0.87746 -0.81744 -0.80090 -0.76643 -0.70998 -0.68664 -0.66913 -0.64959 -0.61482 -0.59180 -0.56332 -0.54637 -0.52852 -0.49486 -0.48962 -0.46066 -0.43847 -0.42563 -0.41798 -0.40599 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.15907 0.83118 0.81672 0.75946 0.96355 0.98315 1.18643 0.11644 0.16967 0.47824 1.15961 0.83045 0.87311 0.73594 1.04830 0.98585 0.93676 0.16553 0.06740 0.33042 1.15972 0.83037 0.88396 0.73417 1.07320 0.95570 0.91208 0.22776 0.01661 0.31876 1.15906 0.83135 0.82248 0.72281 1.00020 0.95385 1.20158 0.17459 0.18556 0.53879 1.17439 0.81410 0.76432 0.32244 0.82101 0.94068 0.80916 -0.09225 -0.18675 0.19808 1.17440 0.81417 0.77768 0.22602 0.87707 0.89095 0.78258 0.03788 -0.05465 0.18304 1.17440 0.81409 0.75580 0.38551 0.89872 0.90875 0.76962 -0.13655 -0.23323 0.21082 1.17434 0.81410 0.74592 0.54966 0.91493 0.91502 0.79838 0.10794 0.16886 0.27316 1.17435 0.81404 0.75213 0.53878 0.95163 0.90912 0.76679 0.07285 0.10588 0.24146 1.17440 0.81407 0.75208 0.54038 0.92208 0.92138 0.76683 0.14501 0.08884 0.25037 1.17440 0.81402 0.75071 0.56248 0.91652 0.93195 0.76060 0.04424 0.17760 0.25721 1.17422 0.81417 0.73580 0.53413 0.89432 0.91479 0.85880 0.03835 0.23767 0.29821 1.17450 0.81408 0.77489 0.33015 0.93383 0.86920 0.72763 -0.02997 -0.07854 0.20686 1.17420 0.81433 0.72341 0.72898 0.87898 0.92679 0.92319 0.16153 0.24530 0.23488 1.17444 0.81428 0.78479 0.24006 0.88632 0.86388 0.77894 0.29775 0.01682 0.18744 1.17419 0.81430 0.72573 0.71785 0.88853 0.92545 0.92193 0.18471 0.21874 0.20731 0.49967 0.19796 0.51637 0.27006 0.50675 0.18676 0.51664 0.25564 0.51651 0.25944 0.51285 0.26595 0.51026 0.26599 0.51045 0.26823 0.50741 0.25944 0.50718 0.26477 0.50708 0.24008 0.50704 0.26425 0.49018 0.18726 0.48888 0.18206 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.463921 -0.133378 -0.112321 -0.590287 0.434814 0.290864 0.452048 -0.462294 -0.327032 -0.375437 -0.389741 -0.500458 0.277370 -0.811591 -0.044726 -0.778737 0.302373 0.213569 0.306493 0.227711 0.224046 0.221198 0.223751 0.221317 0.233151 0.228050 0.252840 0.228709 0.322557 0.329063 0.00000 -2.63777259e-01 3.75295971e-01 -4.65484919e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6705 0.9539 -0.0118 1.1660 -89.2312 -73.5299 -100.8521 0.6850 0.1915 1.1351 -1.3602 14.3412 -12.9810 0.6850 0.1915 1.1351 -45.7155 -25.5941 22.7537 24.7355 4.3088 6.6449 6.2192 0.9642 4.7901 0.5041 -5725.4086 -841.1614 -127.1044 -50.2534 41.4209 -187.1736 -5.5593 43.8774 -22.1587 -1014.4454 -1063.9243 -216.0733 5.0337 -1.8082 -15.4126 0 -683.8098044 4.546E-9 3.971E-5 -1.0112606,10.6623171,-9.6510564,0.5092979,0.1423974,0.8439198 C01 [X(C12H14N4)] -0.2637773 0.375296 -0.0046548 @ -0.000081098 -0.000065129 0.000020951 0.000059979 0.000023493 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0.000036910 0.000019396 -0.000004746 0.000048475 0.000000047 200.15519999999992 AuxInfo=1/0/N:14,16,10,11,8,9,12,7,13,5,6,15,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:30NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;;s5;s5;s7s8;s7s9;s6;s3s12;s7;s2s3s4;s13;s1;s8;s9;s10;s11;s12;s14;s14;s14;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241825 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:14,16,10,11,8,9,12,7,13,5,6,15,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:30NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;;s5;s5;s7s8;s7s9;s6;s3s12;s7;s2s3s4;s13;s1;s8;s9;s10;s11;s12;s14;s14;s14;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9536.inp" -scrdir="/scratch/" chk=000241825-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241825 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000116 0.000041 0.152243 0.031671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.537983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.0395466570 188 440 188 57 57 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 30 30 30 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 0 200.15519999999992 AuxInfo=1/0/N:14,16,10,11,8,9,12,7,13,5,6,15,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:30NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;;s5;s5;s7s8;s7s9;s6;s3s12;s7;s2s3s4;s13;s1;s8;s9;s10;s11;s12;s14;s14;s14;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390441 0.000000 4.195432 2.459561 0.000000 4.728284 2.338564 2.337035 0.000000 1.420382 3.026699 5.263808 5.237132 0.000000 1.392436 1.366090 2.803293 3.569087 2.567402 0.000000 4.288967 5.420172 7.852153 7.200638 2.871012 5.357980 0.000000 2.422325 4.426392 6.560645 6.659850 1.423173 3.777702 2.463440 0.000000 2.513431 2.965177 5.418489 4.760581 1.420643 3.154016 2.478152 2.447062 0.000000 3.726378 5.428598 7.723065 7.501228 2.460413 5.009284 1.418887 1.407791 2.825471 0.000000 3.778870 4.327458 6.786977 5.894598 2.446893 4.556992 1.417746 2.801465 1.410827 2.423150 0.000000 2.425782 2.439343 2.430190 4.089557 3.806836 1.430640 6.666855 4.808683 4.566891 6.147635 5.959065 0.000000 3.699566 2.804288 1.372581 3.573332 4.993462 2.433837 7.787641 6.119809 5.505300 7.411804 6.915801 1.409654 0.000000 5.807608 6.835114 9.287364 8.449305 4.389895 6.860534 1.519089 3.858463 3.870162 2.560523 2.561669 8.182745 9.284040 0.000000 3.612932 1.372711 1.374097 1.376747 4.393384 2.322177 6.749780 5.781517 4.275515 6.801117 5.587081 2.712822 2.327201 8.129353 0.000000 4.978175 4.317239 2.457192 4.794001 6.345830 3.843818 9.188360 7.352724 6.973699 8.699967 8.383794 2.552786 1.513598 10.697791 3.705257 0.000000 1.021969 3.269442 4.689622 5.574541 2.063042 2.034202 4.760225 2.506083 3.378510 3.911800 4.509607 2.509848 3.910850 6.250950 4.356345 4.966366 0.000000 2.629023 4.931231 6.804312 7.248969 2.187773 4.012406 3.451762 1.098639 3.445289 2.170670 3.900048 4.760739 6.149361 4.730310 6.221721 7.222032 2.259904 0.000000 2.755551 2.242207 4.673006 3.731620 2.166548 2.879186 3.469596 3.430266 1.090146 3.915543 2.190065 4.297290 4.994130 4.750773 3.418534 6.502754 3.753296 4.340186 0.000000 4.587990 6.460614 8.694328 8.577375 3.447409 5.931805 2.179611 2.166066 3.922279 1.096888 3.423014 6.967061 8.285839 2.768954 7.832226 9.503108 4.584021 2.483847 5.012291 0.000000 4.668869 4.750960 7.167735 5.926821 3.433577 5.244319 2.174251 3.898860 2.162166 3.420791 1.097442 6.673294 7.485447 2.763752 5.873900 8.986530 5.483589 4.997457 2.508920 4.335539 0.000000 2.679197 3.430481 3.418373 5.184173 4.092420 2.207673 6.943777 4.813596 5.108410 6.212397 6.438460 1.094628 2.182222 8.458019 3.807446 2.784738 2.317119 4.515806 5.039488 6.898850 7.265848 0.000000 6.315750 7.027211 9.479903 8.410757 4.907821 7.234487 2.181024 4.610747 4.126923 3.428754 2.735650 8.608268 9.613314 1.104631 8.249805 11.068204 6.871547 5.557029 4.840287 3.756207 2.533642 8.987268 0.000000 6.291870 7.568672 9.992870 9.305076 4.912123 7.450665 2.182022 4.114800 4.630701 2.725684 3.436673 8.704436 9.880895 1.104676 8.895254 11.245482 6.595202 4.810224 5.584452 2.522508 3.762587 8.868247 1.786012 0.000000 6.281982 7.269071 9.704764 8.828711 4.890311 7.315600 2.181501 4.362344 4.361534 3.102622 3.087764 8.630541 9.717845 1.107984 8.541951 11.128226 6.717874 5.194268 5.196986 3.221310 3.188646 8.906911 1.780543 1.781048 0.000000 5.206138 4.839436 3.205001 5.486655 6.591913 4.214147 9.439247 7.492717 7.326312 8.860132 8.719888 2.873834 2.173167 10.952831 4.363608 1.105688 5.062741 7.265358 6.940192 9.603815 9.377565 2.838126 11.331235 11.412682 11.464235 0.000000 5.829687 4.775750 2.503252 4.709332 7.140912 4.581220 9.930149 8.241124 7.613192 9.551399 9.019424 3.445720 2.147980 11.421288 3.873764 1.100754 5.933789 8.193259 7.015405 10.404721 9.523849 3.840678 11.720204 12.025709 11.844120 1.794539 0.000000 5.216764 4.837467 3.192831 5.472760 6.601704 4.220152 9.449255 7.505359 7.333747 8.872764 8.728235 2.885000 2.172577 10.957925 4.354310 1.105803 5.077506 7.280915 6.945836 9.618486 9.385125 2.859941 11.416323 11.494345 11.306707 1.782027 1.793835 0.000000 4.818042 2.515992 3.265326 1.015684 5.046106 3.872428 6.654635 6.453989 4.313318 7.128785 5.286443 4.678386 4.396183 7.801262 2.075901 5.710686 5.758812 7.172091 3.229791 8.222696 5.170829 5.757985 7.675409 8.703650 8.163543 6.371416 5.697435 6.358408 0.000000 5.626162 3.260525 2.496946 1.016045 6.222742 4.382652 8.214191 7.642943 5.776624 8.511450 6.899630 4.660311 3.860186 9.449730 2.066404 4.835916 6.414616 8.191701 4.744682 9.584453 6.891454 5.737575 9.384386 10.312749 9.817959 5.563113 4.518652 5.545031 1.774471 0.000000 C12H14N4 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 0 200.15519999999992 AuxInfo=1/0/N:14,16,10,11,8,9,12,7,13,5,6,15,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:30NN2N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s1;s1s2;;s5;s5;s7s8;s7s9;s6;s3s12;s7;s2s3s4;s13;s1;s8;s9;s10;s11;s12;s14;s14;s14;s16;s16;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3849222 0.2339597 0.2006580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 6836 LenP2D= 22494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -683.510114601456 -683.586131159628 -0.076016558172 -683.764771860099 -0.178640700471 -683.755942512179 0.008829347920 -683.806733454412 -0.050790942233 -683.809583172509 -0.002849718097 -683.809700839593 -0.000117667084 -683.809757955140 -0.000057115546 -683.809760496558 -0.000002541418 -683.809819039394 -0.000058542837 -683.809819078508 -0.000000039113 -683.809819265493 -0.000000186986 -683.809819330081 -0.000000064588 -683.809819337990 -0.000000007909 -683.809819338428 -0.000000000437 -683.809819338496 -0.000000000069 -683.809819338517 -0.000000000021 -683.809819339 17 6.804273669849e+02 -3.576803676627e+03 1.219526943646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208755. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 6.41D+02 1.96D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.44D+02 2.81D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 4.71D-01 6.36D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 1.37D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 2.12D-08 2.19D-05. 12 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 3.31D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 9.83D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.01D-15 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.446 -1.492 175.269 -0.602 -0.011 72.959 471.149 10.617 374.262 -1.067 -0.233 111.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.600S 2018-01-19T02:33:32.000+01:00 -14.03747 -14.00812 -13.98626 -13.97988 -9.99571 -9.98524 -9.94767 -9.94753 -9.90527 -9.90311 -9.89960 -9.89908 -9.89561 -9.88959 -9.88787 -9.88720 -0.91560 -0.87746 -0.81744 -0.80091 -0.76643 -0.70998 -0.68664 -0.66913 -0.64959 -0.61482 -0.59180 -0.56332 -0.54637 -0.52852 -0.49487 -0.48962 -0.46066 -0.43847 -0.42563 -0.41798 -0.40599 -0.39615 -0.39477 -0.37758 -0.36894 -0.36637 -0.36394 -0.34521 -0.34439 -0.33448 -0.33239 -0.31018 -0.30076 -0.29222 -0.26250 -0.24364 -0.24248 -0.21913 -0.19546 -0.19181 -0.17169 -0.04905 -0.03400 -0.02862 -0.00116 0.05163 0.07303 0.09070 0.09391 0.10431 0.10624 0.11013 0.11697 0.11796 0.13808 0.14840 0.14967 0.15994 0.16467 0.16905 0.17519 0.18270 0.18705 0.19389 0.20774 0.21258 0.21531 0.23433 0.24288 0.25100 0.25473 0.26596 0.26895 0.27004 0.27718 0.28714 0.29149 0.29785 0.31113 0.32102 0.32289 0.33487 0.33885 0.34033 0.35535 0.36013 0.36530 0.36798 0.37230 0.38555 0.39127 0.40023 0.40378 0.41307 0.41692 0.41995 0.42437 0.43051 0.43779 0.44571 0.46007 0.47393 0.47981 0.49252 0.50666 0.51782 0.52237 0.55131 0.58150 0.58473 0.59136 0.61421 0.63154 0.63692 0.65782 0.66630 0.67682 0.71384 0.71533 0.74717 0.75325 0.78242 0.79926 0.82061 0.84763 0.87849 0.88926 0.89763 0.90775 0.92459 0.92973 0.94983 0.96894 0.98153 0.99960 1.02204 1.02860 1.04652 1.05596 1.06781 1.08262 1.10836 1.10974 1.15259 1.19595 1.20177 1.25314 1.26840 1.29621 1.31500 1.34685 1.37698 1.41544 1.45936 1.48200 1.55661 22.30629 22.37630 22.46484 22.53199 22.55760 22.58474 22.62008 22.63334 22.66340 22.71438 22.71538 22.79204 31.46368 31.51021 31.55249 31.57402 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.463867 -0.133436 -0.112357 -0.590317 0.434771 0.290859 0.452009 -0.462282 -0.327029 -0.375431 -0.389732 -0.500466 0.277403 -0.811565 -0.044678 -0.778735 0.302368 0.213581 0.306506 0.227713 0.224051 0.221204 0.223754 0.221313 0.233153 0.228048 0.252842 0.228707 0.322553 0.329061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C C C C C C C -0.161500 -0.133436 -0.112357 0.061297 0.434771 0.290859 0.452009 -0.248701 -0.020523 -0.147718 -0.165681 -0.279262 0.277403 -0.133345 -0.044678 -0.069138 0.00000 -2.52106480e-01 -3.82427437e-01 2.48384219e-02 2.81446008e+02 -1.49212614e+00 1.75268582e+02 -6.01759040e-01 -1.13521282e-02 7.29591218e+01 -84.8281 -14.6045 -0.7497 -0.0007 -0.0003 0.0002 5.5693 7.7339 38.3178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -84.8257 -14.2084 38.0901 45.8011 89.0812 125.9226 181.7178 203.4189 220.1333 224.2054 243.7015 309.0378 334.6919 351.6863 411.7927 443.4560 446.9825 510.1145 521.3397 526.2374 536.8909 574.7866 594.3329 616.0773 633.3089 674.9346 713.5242 718.1003 753.4470 773.8643 817.7632 826.5285 828.1237 853.3470 919.9351 928.1645 939.6205 984.7637 989.7250 994.2864 1009.2395 1046.0033 1046.7699 1062.7965 1098.3183 1128.1036 1183.6515 1191.3865 1222.9426 1259.6629 1274.7268 1307.0207 1340.4483 1383.1133 1392.3813 1396.8185 1412.4095 1417.0810 1462.1711 1469.0823 1470.6214 1473.0235 1481.5876 1497.3490 1515.2965 1560.1840 1564.7875 1598.5688 1610.9285 1631.0825 2969.7394 2986.3016 3049.7954 3066.3880 3079.5515 3098.6579 3117.9428 3120.4057 3132.3175 3143.7350 3196.1960 3536.8912 3563.2770 3723.5185 1.0255 1.0178 4.0037 4.1128 4.5111 3.9736 4.6162 3.8317 4.1236 5.7875 3.9976 3.1580 3.6864 2.8423 2.9720 1.2129 3.0311 2.2853 5.6943 1.1143 5.2625 2.2748 5.9289 1.4787 6.7843 4.2595 5.7467 2.9828 4.4201 4.6051 1.5054 1.6911 5.5359 1.2889 8.4941 2.2459 1.3480 1.4387 1.3209 1.9714 2.8041 1.5384 1.5831 2.7972 2.4113 1.3890 1.4405 1.1659 2.6077 2.4324 5.5271 1.6285 2.7694 1.6329 2.5580 1.2342 3.0309 3.1258 1.3483 1.0471 1.1476 1.0546 2.8447 2.2628 3.3983 5.1317 3.6855 2.2732 2.0547 6.4075 1.0389 1.0379 1.0947 1.0974 1.0995 1.0879 1.0984 1.0908 1.0957 1.0927 1.0939 1.0753 1.0440 1.1058 0.0043 0.0001 0.0034 0.0051 0.0211 0.0371 0.0898 0.0934 0.1177 0.1714 0.1399 0.1777 0.2433 0.2071 0.2969 0.1405 0.3568 0.3504 0.9119 0.1818 0.8937 0.4428 1.2339 0.3307 1.6032 1.1432 1.7238 0.9062 1.4784 1.6249 0.5931 0.6807 2.2368 0.5530 4.2353 1.1400 0.7012 0.8220 0.7623 1.1483 1.6828 0.9917 1.0220 1.8616 1.7138 1.0415 1.1891 0.9750 2.2979 2.2740 5.2915 1.6391 2.9318 1.8405 2.9219 1.4188 3.5624 3.6983 1.6984 1.3314 1.4624 1.3482 3.6791 2.9891 4.5974 7.3597 5.3168 3.4225 3.1416 10.0436 5.3981 5.4535 5.9989 6.0795 6.1438 6.1545 6.2911 6.2579 6.3338 6.3627 6.5838 7.9254 7.8101 9.0329 0.3605 0.5507 0.0245 0.2666 0.1602 0.9226 6.0904 8.4023 2.3007 4.5126 1.6297 5.0483 0.0531 1.5796 0.3523 282.4199 3.5800 46.1416 8.4612 1.8779 2.4783 0.1507 0.4469 54.2269 1.0682 1.8602 1.7859 0.8488 0.3792 2.8641 52.1754 70.8688 0.6047 21.0338 8.9123 13.8392 3.7313 1.2860 4.6596 1.0922 1.2815 20.3710 10.0877 7.1376 1.9507 9.9408 8.0024 4.2991 0.7935 41.7339 25.3938 7.7806 3.2445 62.4986 38.8506 2.9565 59.5186 8.0887 165.6614 17.3680 55.6262 12.4218 66.9272 106.4839 415.8738 965.5041 113.2837 159.4292 332.0837 27.5249 58.2197 20.6475 26.1184 19.4403 19.5882 21.5569 11.6727 26.2068 23.1542 8.2548 10.4552 19.0974 92.8116 42.3881 7 7 7 7 6 6 6 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