Gaussian 09 GINC-KIMIK2028 CBGUSER 000271087 EM64L-G09RevD.01 16-Mar-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 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,13,12,9,8,11,10,14,5,7,6,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NNN2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s3;s14;s14;s8;s9;s10;s11;s12;s13;s1;s2;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29754.inp" -scrdir="/scratch/" chk=000271087.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 000271087 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 3 6 23 7 24 25 14 5 6 7 8 9 10 11 12 17 13 18 12 19 13 20 21 22 15 16 26 27 28 29 30 31 1.3839 1.4401 1.0375 1.4261 1.0184 1.0142 1.3052 1.4268 1.4484 1.4454 1.4293 1.4308 1.386 1.3899 1.3725 1.0872 1.3716 1.0872 1.4141 1.0913 1.4143 1.0859 1.0903 1.09 1.4993 1.4999 1.0986 1.1024 1.0983 1.0993 1.0999 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 6 7 7 24 1 5 5 6 4 4 8 1 1 4 2 2 4 5 5 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 3 3 15 14 14 14 26 26 27 14 14 14 29 29 30 1 1 1 2 2 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 15 15 15 15 15 15 16 16 16 16 16 16 6 23 23 24 25 25 14 6 7 7 8 9 9 4 10 10 4 11 11 12 17 17 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 115.5391 117.3936 113.3867 114.8523 114.4056 110.2081 120.9508 116.8833 116.7637 126.352 120.4183 120.4474 119.134 117.7874 121.4417 120.7694 121.126 117.8841 120.9749 120.369 118.6678 120.9617 120.4973 118.5386 120.9635 120.4853 120.5581 118.9441 120.3995 120.9342 118.6584 120.3758 120.9231 118.6785 120.2511 120.9686 118.7589 116.2918 126.9436 116.7645 110.8998 112.2323 111.0169 107.0582 108.2088 107.2194 111.7529 111.3824 112.4284 107.6007 106.6421 106.7194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 23 3 3 23 23 24 24 25 25 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 2 2 4 4 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 3 3 3 16 16 16 3 3 3 15 15 15 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 3 3 6 6 6 6 7 7 7 7 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 4 10 4 10 4 11 4 11 15 16 8 9 8 9 1 10 1 10 2 11 2 11 12 17 12 17 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 22 26 27 28 26 27 28 29 30 31 29 30 31 165.3415 27.3466 179.3339 -0.2281 -41.0073 139.4307 -39.3622 142.0329 -168.2795 13.1156 174.9821 -5.1244 8.1111 -172.0632 -171.5533 8.2724 170.9193 -9.5157 -9.4528 170.1122 172.3783 -9.06 -7.25 171.3117 -1.7232 177.8308 178.4488 -1.9972 -2.2554 177.4487 177.5726 -2.7233 -175.9697 2.7272 4.4813 -176.8218 -177.6309 1.3356 3.762 -177.2715 -3.708 178.0444 176.7484 -1.4992 -3.4331 178.2697 176.8701 -1.4272 2.3282 -179.3853 -176.3895 1.897 2.6863 -178.9792 -176.3035 2.031 -119.8371 -0.1472 119.8291 60.2582 179.9482 -60.0755 -59.6242 60.7644 -179.5103 120.2688 -119.3425 0.3827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7301 LenP2D= 24279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00703 0.00772 0.00883 0.01118 0.01324 0.01526 0.01601 0.01673 0.01749 0.01833 0.01876 0.01959 0.02027 0.02050 0.02092 0.02105 0.02149 0.02162 0.02256 0.02271 0.03189 0.04600 0.06949 0.07151 0.07191 0.07276 0.07360 0.14929 0.15558 0.15828 0.15897 0.15984 0.15989 0.15992 0.15996 0.15999 0.16011 0.16025 0.16059 0.16105 0.16378 0.16576 0.22016 0.22080 0.22500 0.22710 0.23766 0.24203 0.24597 0.24822 0.24981 0.25414 0.31835 0.32376 0.32436 0.33408 0.33635 0.33709 0.33769 0.33866 0.33926 0.34086 0.34664 0.34763 0.34807 0.35059 0.35140 0.35289 0.36389 0.37276 0.37791 0.39220 0.39780 0.40387 0.41926 0.42374 0.43581 0.44974 0.45443 0.46291 0.46841 0.49211 0.49413 0.51392 0.67870 0.68979 RFO step: Lambda=-1.31365465D-07. 1 2 0.00108383 0.00000086 0.00000061 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.61977 2.65744 1.96140 2.73669 1.94270 1.93707 2.49498 2.74855 2.75201 2.73591 2.70696 2.71264 2.66344 2.65254 2.64070 2.07029 2.63408 2.07104 2.68269 2.06323 2.69312 2.07374 2.07106 2.07003 2.85617 2.87568 2.09441 2.08190 2.09414 2.09620 2.09696 2.08162 2.08884 2.16177 2.02681 1.98960 1.97502 1.94707 2.06006 2.05645 2.05255 2.17381 2.09585 2.08942 2.09775 2.08170 2.10445 2.09612 2.10049 2.07707 2.10562 2.09653 2.07495 2.11166 2.11104 2.06728 2.10481 2.10506 2.06188 2.11566 2.11016 2.08274 2.08951 2.11047 2.09667 2.07555 2.09119 2.10502 2.08621 2.04297 2.16720 2.07302 1.94138 1.92131 1.93986 1.89762 1.86459 1.89743 1.94862 1.94625 1.93617 1.86566 1.88323 1.88052 3.05819 0.03632 -3.11989 -0.02432 -0.08899 3.00658 -1.12442 2.01285 2.90912 -0.23679 3.13354 -0.00749 0.10372 -3.01813 -3.06579 0.09555 2.98333 -0.11245 -0.12823 3.05917 3.02249 -0.11471 -0.14907 2.99691 -0.02783 3.12405 3.09393 -0.03738 -0.00859 3.12178 -3.13041 -0.00004 -3.04962 0.05557 0.04556 -3.13244 -3.09040 0.00894 0.04685 -3.13699 -0.04301 3.13301 3.08808 -0.01908 -0.06264 3.12113 3.09041 -0.00900 0.03431 -3.14130 -3.06974 0.03783 0.04402 -3.13930 -3.05516 0.04471 -2.10795 -0.00340 2.09992 1.03311 3.13766 -1.04221 -0.98888 1.09689 -3.09011 2.15329 -2.04413 0.05206 0.00001 0.00004 0.00004 -0.00006 0.00003 0.00002 0.00000 0.00002 0.00010 0.00009 0.00000 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0.00008 -0.00007 -0.00012 -0.00017 -0.00022 -0.00005 -0.00008 0.00005 0.00003 0.00004 0.00002 0.00011 0.00010 -0.00004 -0.00001 -0.00012 -0.00009 0.00002 0.00002 0.00008 0.00008 0.00000 0.00003 0.00003 0.00006 -0.00008 -0.00011 -0.00006 -0.00009 -0.00001 -0.00005 -0.00005 -0.00009 0.00002 0.00005 0.00002 0.00005 0.00002 0.00006 -0.00001 0.00003 0.00005 0.00002 0.00003 0.00020 0.00018 0.00019 -0.00032 -0.00032 -0.00029 -0.00048 -0.00048 -0.00046 -0.00005 0.00000 -0.00003 -0.00029 -0.00004 -0.00008 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00007 -0.00003 0.00011 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00012 0.00000 0.00000 0.00000 -0.00003 -0.00008 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00002 -0.00006 0.00006 0.00011 0.00011 0.00006 -0.00019 -0.00004 -0.00010 0.00008 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00009 0.00010 0.00017 0.00002 -0.00019 0.00006 0.00002 -0.00008 -0.00002 0.00006 -0.00004 -0.00004 -0.00003 0.00007 0.00011 -0.00016 0.00005 -0.00003 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0.00050 0.00058 0.00051 0.00057 0.00066 0.00058 2.61976 2.65757 1.96135 2.73628 1.94268 1.93702 2.49497 2.74855 2.75210 2.73603 2.70698 2.71259 2.66338 2.65264 2.64065 2.07028 2.63406 2.07103 2.68268 2.06324 2.69301 2.07373 2.07106 2.07003 2.85613 2.87562 2.09440 2.08192 2.09413 2.09617 2.09695 2.08165 2.08878 2.16175 2.02698 1.98977 1.97516 1.94694 2.06012 2.05631 2.05259 2.17393 2.09587 2.08945 2.09770 2.08182 2.10424 2.09622 2.10073 2.07701 2.10543 2.09660 2.07496 2.11158 2.11100 2.06733 2.10480 2.10504 2.06189 2.11567 2.11027 2.08262 2.08951 2.11041 2.09664 2.07563 2.09121 2.10496 2.08625 2.04288 2.16733 2.07298 1.94139 1.92134 1.93987 1.89761 1.86463 1.89737 1.94872 1.94624 1.93621 1.86568 1.88315 1.88045 3.05857 0.03576 -3.12123 -0.02509 -0.08947 3.00667 -1.12258 2.01449 2.91086 -0.23526 3.13349 -0.00746 0.10378 -3.01824 -3.06523 0.09593 2.98356 -0.11279 -0.12853 3.05831 3.02202 -0.11497 -0.14903 2.99717 -0.02762 3.12406 3.09430 -0.03719 -0.00886 3.12172 -3.13086 -0.00029 -3.04986 0.05533 0.04590 -3.13210 -3.09015 0.00900 0.04691 -3.13713 -0.04323 3.13278 3.08805 -0.01913 -0.06259 3.12119 3.09026 -0.00915 0.03426 -3.14134 -3.06979 0.03779 0.04408 -3.13925 -3.05491 0.04495 -2.10836 -0.00381 2.09945 1.03262 3.13718 -1.04275 -0.98838 1.09747 -3.08960 2.15386 -2.04347 0.05264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000024 0.004585 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.712196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 3 6 23 7 24 25 14 5 6 7 8 9 10 11 12 17 13 18 12 19 13 20 21 22 15 16 26 27 28 29 30 31 1.3863 1.4063 1.0379 1.4482 1.028 1.0251 1.3203 1.4545 1.4563 1.4478 1.4325 1.4355 1.4094 1.4037 1.3974 1.0955 1.3939 1.0959 1.4196 1.0918 1.4251 1.0974 1.096 1.0954 1.5114 1.5217 1.1083 1.1017 1.1082 1.1093 1.1097 1.1015 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 6 7 7 24 1 5 5 6 4 4 8 1 1 4 2 2 4 5 5 12 5 5 13 6 6 12 7 7 13 8 8 10 9 9 11 3 3 15 14 14 14 26 26 27 14 14 14 29 29 30 1 1 1 2 2 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 15 15 15 15 15 15 16 16 16 16 16 16 6 23 23 24 25 25 14 6 7 7 8 9 9 4 10 10 4 11 11 12 17 17 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 119.682 123.8604 116.1276 113.9954 113.1606 111.5589 118.033 117.8261 117.6025 124.5501 120.0832 119.7151 120.192 119.2726 120.5761 120.0986 120.3493 119.0073 120.6429 120.1221 118.8861 120.9891 120.9535 118.4465 120.5968 120.611 118.1367 121.2186 120.9034 119.3322 119.7203 120.9208 120.1302 118.9202 119.8162 120.6088 119.5312 117.0533 124.1715 118.7752 111.2328 110.0832 111.1455 108.7258 106.8333 108.7148 111.648 111.5117 110.9342 106.8946 107.9012 107.7461 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 23 3 3 23 23 24 24 25 25 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 2 2 4 4 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 3 3 3 16 16 16 3 3 3 15 15 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 3 3 6 6 6 6 7 7 7 7 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 14 14 4 10 4 10 4 11 4 11 15 16 8 9 8 9 1 10 1 10 2 11 2 11 12 17 12 17 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 22 26 27 28 26 27 28 29 30 31 29 30 175.2212 2.0808 -178.7563 -1.3937 -5.0985 172.2641 -64.4246 115.3278 166.6803 -13.5673 179.5386 -0.429 5.9427 -172.926 -175.6565 5.4747 170.9323 -6.4431 -7.3469 175.2777 173.1759 -6.5723 -8.5413 171.7104 -1.5945 178.9949 177.2688 -2.1418 -0.4919 178.865 -179.3594 -0.0025 -174.7305 3.1837 2.6103 -179.4755 -177.067 0.512 2.6846 -179.7364 -2.4641 179.5084 176.9339 -1.0935 -3.5892 178.8277 177.0677 -0.5154 1.9661 -179.9831 -175.8832 2.1677 2.5221 -179.8686 -175.0476 2.5617 -120.7768 -0.1947 120.3166 59.1926 179.7746 -59.7141 -56.6588 62.8469 -177.0502 123.3742 -117.1201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,16,13,12,9,8,11,10,14,5,7,6,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NNN2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s3;s14;s14;s8;s9;s10;s11;s12;s13;s1;s2;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750000 0.000000 1.383881 4.040800 0.000000 2.473160 2.500833 3.708853 0.000000 3.753608 3.765328 4.835529 1.426817 0.000000 1.440076 3.045388 2.389001 1.448416 2.450034 0.000000 2.985324 1.426100 4.363447 1.445440 2.445921 2.582468 0.000000 4.248852 4.963478 5.010982 2.478624 1.429251 2.811697 3.765526 0.000000 4.938023 4.232721 6.131478 2.480330 1.430801 3.771623 2.809255 2.466000 0.000000 2.465188 4.409873 2.760488 2.464337 2.811266 1.386009 3.819789 2.417883 4.240454 0.000000 4.354703 2.412382 5.734385 2.467595 2.811232 3.826949 1.389895 4.238226 2.415830 4.929600 0.000000 3.759035 5.208294 4.172942 2.846142 2.431019 2.430916 4.282059 1.372465 3.724742 1.414103 5.092023 0.000000 5.166925 3.719805 6.491651 2.850716 2.433173 4.290896 2.433450 3.724408 1.371585 5.095063 1.414349 4.862821 0.000000 2.340204 4.613758 1.305194 4.799923 6.010535 3.593950 5.218906 6.269348 7.239197 4.041020 6.567117 5.445700 7.462017 0.000000 3.685340 6.064320 2.384317 6.088578 7.195653 4.759151 6.639169 7.235764 8.503129 4.859523 8.004985 6.214707 8.840317 1.499292 0.000000 2.920400 4.399718 2.511292 5.230116 6.554033 4.323207 5.273051 7.078834 7.603469 5.099211 6.509253 6.470635 7.572458 1.499930 2.554030 0.000000 5.334440 5.896927 6.071685 3.451911 2.171539 3.898412 4.611676 1.087181 2.664149 3.410917 4.836471 2.144972 4.031198 7.330491 8.253038 8.149880 0.000000 5.877452 5.318934 6.993695 3.452318 2.171490 4.615969 3.896003 2.662744 1.087152 4.837718 3.409408 4.030875 2.144174 8.142938 9.345415 8.582581 2.398701 0.000000 2.707983 5.094312 2.420865 3.458298 3.902158 2.156406 4.724109 3.394280 5.330573 1.091337 5.919586 2.164358 6.167930 3.609765 4.130964 4.882545 4.297975 5.903758 0.000000 5.030817 2.635832 6.409670 3.457856 3.896593 4.728659 2.159361 5.322553 3.385524 5.915897 1.085941 6.159794 2.157046 7.103280 8.574324 6.842754 5.896054 4.289688 6.863777 0.000000 4.623242 6.269552 4.789154 3.935476 3.428080 3.405676 5.369471 2.147182 4.611187 2.160615 6.154194 1.090305 5.832716 6.023921 6.576131 7.180610 2.492197 4.732500 2.465696 7.227527 0.000000 6.225158 4.573144 7.561431 3.939773 3.430042 5.378282 3.409071 4.610680 2.146633 6.157446 2.161487 5.832876 1.090029 8.499599 9.896981 8.530202 4.732578 2.491919 7.236208 2.459826 6.752469 0.000000 1.037485 2.361086 2.076700 2.663368 4.000082 2.082374 2.785963 4.723305 4.990090 3.262792 4.058910 4.441110 5.002114 2.585199 4.062671 2.615306 5.780955 5.981038 3.595720 4.599937 5.366384 5.997183 0.000000 2.359397 1.018416 3.493978 2.717288 4.057773 2.864153 2.071649 5.069572 4.753978 4.146985 3.228629 5.092036 4.436667 4.066802 5.435660 4.013360 6.060243 5.818396 4.687871 3.528335 6.092910 5.349625 2.269759 0.000000 3.721767 1.014154 4.959806 3.367769 4.494496 4.045996 2.063361 5.776984 4.708445 5.398560 2.525490 6.133842 3.930040 5.410723 6.850192 5.009934 6.643867 5.774699 6.093084 2.318005 7.201358 4.601765 3.264227 1.667100 0.000000 4.315299 6.421339 3.116909 6.750710 7.929334 5.480318 7.163242 8.039028 9.211854 5.669798 8.531929 7.041211 9.464359 2.151715 1.098572 2.840913 9.072906 10.095301 4.967272 9.017964 7.418753 10.512002 4.669782 5.698459 7.107343 0.000000 3.880091 6.446910 2.499028 6.098918 7.062821 4.684429 6.846575 6.899445 8.438994 4.483168 8.223073 5.749891 8.930344 2.171176 1.102435 3.505140 7.863914 9.202943 3.590838 8.894497 5.956823 10.010378 4.480401 5.775162 7.299495 1.769960 0.000000 4.359192 6.736671 3.117867 6.718214 7.782582 5.404970 7.279370 7.794383 9.068425 5.466393 8.606223 6.772163 9.412251 2.152934 1.098254 2.841229 8.783892 9.885056 4.722370 9.167956 7.087990 10.449931 4.577016 6.218539 7.520552 1.779619 1.771544 0.000000 2.994303 4.281209 2.880825 5.022411 6.286622 4.262697 5.027341 6.876761 7.241998 5.107933 6.158336 6.390545 7.171477 2.163401 3.298721 1.099268 7.914260 8.201583 5.023840 6.481080 7.146224 8.083047 2.391338 4.146847 4.894644 3.790826 4.177547 3.351951 0.000000 2.939919 3.784865 2.881841 5.078285 6.478579 4.366813 4.873977 7.161031 7.433638 5.329987 6.070815 6.680419 7.254800 2.159319 3.289561 1.099932 8.241868 8.465775 5.256287 6.285154 7.477851 8.178624 2.577926 3.335224 4.252673 3.337076 4.168513 3.783849 1.774675 0.000000 3.991224 5.411063 3.397440 6.326768 7.642610 5.386023 6.347629 8.127414 8.694955 6.072795 7.559805 7.456016 8.646575 2.170613 2.614106 1.097841 9.194076 9.670064 5.740807 7.837313 8.102829 9.588098 3.706895 5.008475 5.939005 2.642893 3.700532 2.637403 1.762071 1.763489 0.000000 0.9850288 0.3303968 0.2529588 -9.93604 -9.90894 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15926 0.83093 0.82987 0.80545 0.90052 1.03153 1.13060 0.10635 0.25894 0.39446 1.15923 0.83111 0.82864 0.79705 1.03375 0.95297 1.12214 0.29711 0.17383 0.46426 1.15982 0.83020 0.89743 0.74127 0.86431 1.09746 0.93641 -0.07026 0.25624 0.27522 1.17423 0.81381 0.74167 0.48510 0.91128 0.90208 0.83149 -0.06000 -0.07620 0.23859 1.17434 0.81381 0.75755 0.42764 0.91953 0.92655 0.77000 -0.25610 -0.17848 0.19303 1.17438 0.81388 0.76302 0.34223 0.84657 0.91416 0.81305 -0.07086 -0.04002 0.21664 1.17440 0.81391 0.76339 0.35338 0.88210 0.88593 0.79844 -0.00265 -0.10922 0.20154 1.17432 0.81402 0.75019 0.53465 0.94274 0.91271 0.78609 0.19564 0.10728 0.25209 1.17431 0.81403 0.74896 0.53109 0.91421 0.93704 0.79282 0.13792 0.16792 0.25521 1.17429 0.81408 0.74729 0.53404 0.95363 0.90359 0.79284 0.13018 0.08202 0.24331 1.17428 0.81412 0.74405 0.52441 0.90315 0.92862 0.82356 0.07798 0.18728 0.26321 1.17437 0.81409 0.75315 0.52212 0.92667 0.93951 0.75965 -0.05854 0.14718 0.24396 1.17438 0.81411 0.75442 0.50796 0.92704 0.93416 0.76462 0.12564 -0.01429 0.23923 1.17437 0.81430 0.76764 0.31184 0.88666 0.87054 0.80622 -0.04456 0.09747 0.18441 1.17420 0.81429 0.72804 0.70302 0.89241 0.92266 0.92326 0.17143 0.22552 0.21684 1.17416 0.81434 0.72553 0.69591 0.93893 0.89477 0.91886 0.26393 0.15775 0.20560 0.52045 0.23992 0.52034 0.23935 0.51076 0.21170 0.52002 0.25757 0.51932 0.25462 0.51967 0.25532 0.48965 0.19587 0.49666 0.18370 0.50572 0.21078 0.51098 0.26458 0.50773 0.24101 0.51160 0.26378 0.50871 0.25287 0.50757 0.25006 0.51054 0.24005 1.7647 -2.8368 0.2953 3.3539 -82.1401 -82.3668 -98.5406 -3.3936 1.9386 1.6532 5.5424 5.3157 -10.8581 -3.3936 1.9386 1.6532 -2.2206 -7.3237 -4.9603 -21.3105 -9.2468 14.8935 3.0405 -3.7655 -15.7858 -0.9538 -3853.7688 -1238.9627 -191.4324 -24.3958 -47.3543 50.8223 84.4440 -32.2596 76.2890 -881.6841 -767.5159 -283.8190 6.8053 -19.8783 1.9921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,16,13,12,9,8,11,10,14,5,7,6,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NNN2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s3;s14;s14;s8;s9;s10;s11;s12;s13;s1;s2;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708043 0.000000 1.386320 3.975539 0.000000 2.470041 2.512388 3.740415 0.000000 3.774124 3.816273 4.902100 1.454469 0.000000 1.406259 3.011362 2.414580 1.456299 2.492737 0.000000 2.969231 1.448191 4.355024 1.447781 2.482516 2.570669 0.000000 4.257832 5.005919 5.083652 2.501229 1.432464 2.855703 3.799778 0.000000 4.955415 4.285414 6.187786 2.499178 1.435470 3.807674 2.839623 2.486103 0.000000 2.445509 4.410347 2.809866 2.483140 2.846317 1.409434 3.835679 2.450872 4.280075 0.000000 4.356488 2.457440 5.742282 2.477482 2.841881 3.833892 1.403666 4.274127 2.439140 4.958596 0.000000 3.743491 5.229162 4.227259 2.863444 2.452302 2.457543 4.308038 1.397399 3.761779 1.419618 5.128719 0.000000 5.186550 3.774420 6.533579 2.874191 2.462074 4.323734 2.460913 3.764945 1.393895 5.142085 1.425137 4.913565 0.000000 2.320667 4.403418 1.320289 4.788942 6.060337 3.604957 5.116779 6.359489 7.263534 4.126716 6.480990 5.541459 7.439068 0.000000 3.697971 5.905023 2.417178 6.137519 7.312519 4.830026 6.590623 7.407419 8.591241 5.019056 7.965666 6.397398 8.870635 1.511420 0.000000 2.826790 3.925236 2.513132 5.072117 6.472917 4.229495 4.965519 7.066895 7.477608 5.117448 6.214009 6.491772 7.367726 1.521745 2.610444 0.000000 5.351678 5.959225 6.151729 3.486887 2.183661 3.950847 4.663499 1.095548 2.698620 3.448290 4.891052 2.174720 4.088667 7.434942 8.443029 8.155676 0.000000 5.908166 5.380385 7.071244 3.483178 2.181841 4.669756 3.935260 2.691931 1.095949 4.893257 3.438899 4.083684 2.167754 8.203095 9.475444 8.502589 2.439365 0.000000 2.651944 5.055403 2.433667 3.462289 3.937339 2.151725 4.715420 3.442543 5.370109 1.091812 5.928955 2.194099 6.205373 3.693381 4.301809 4.927135 4.355529 5.966830 0.000000 5.021243 2.661613 6.392346 3.468133 3.938342 4.726503 2.164175 5.370206 3.428546 5.942229 1.097373 6.202035 2.187672 6.965846 8.474550 6.469465 5.967412 4.341006 6.864200 0.000000 4.614869 6.298906 4.854814 3.959128 3.448503 3.439976 5.403370 2.165955 4.648984 2.172836 6.197494 1.095957 5.887294 6.153570 6.805368 7.253612 2.511682 4.784289 2.515889 7.277984 0.000000 6.253958 4.640196 7.609384 3.969299 3.458462 5.417740 3.445179 4.651379 2.167435 6.209422 2.184006 5.887254 1.095412 8.480050 9.926569 8.326378 4.789009 2.509494 7.279915 2.509465 6.809756 0.000000 1.037926 1.906862 2.145367 2.599360 4.029382 2.083358 2.553047 4.802955 4.989526 3.352568 3.890035 4.532647 4.936216 2.603142 4.105949 2.498271 5.877748 6.024366 3.675591 4.373571 5.484989 5.943387 0.000000 2.701911 1.028033 3.822611 2.859781 4.175120 3.108942 2.089254 5.236323 4.772163 4.423507 3.140430 5.320251 4.380822 4.220812 5.657501 3.821204 6.214104 5.841618 4.970111 3.345291 6.343021 5.261887 2.060644 0.000000 3.631615 1.025052 4.836187 3.378160 4.558070 4.001059 2.077427 5.843374 4.772359 5.404646 2.560666 6.177582 3.981388 5.085412 6.577885 4.337470 6.737817 5.851240 6.053011 2.328641 7.259193 4.665497 2.714921 1.697654 0.000000 4.354556 6.310785 3.163799 6.796259 8.024956 5.535195 7.140334 8.167860 9.285610 5.783303 8.517172 7.169809 9.500382 2.173954 1.108315 2.903913 9.215296 10.199602 5.078656 8.951845 7.581666 10.548752 4.665240 5.917946 6.930312 0.000000 3.879809 6.359990 2.494216 6.171936 7.197314 4.761975 6.847671 7.080556 8.553451 4.637172 8.235712 5.934312 9.000994 2.154456 1.101696 3.533579 8.062477 9.355407 3.753166 8.860236 6.185132 10.081663 4.521903 6.094682 7.140368 1.796132 0.000000 4.355340 6.470468 3.160096 6.764101 7.927945 5.501360 7.168824 8.038911 9.167280 5.705898 8.498149 7.052382 9.409644 2.172751 1.108172 2.906211 9.058325 10.047218 4.999823 8.969960 7.444815 10.440496 4.657893 6.355207 7.057305 1.779818 1.795893 0.000000 2.816446 3.581465 2.856677 4.766446 6.136477 4.114434 4.549029 6.834822 7.028126 5.117675 5.690773 6.406509 6.835761 2.188970 3.374686 1.109260 7.896552 8.052742 5.082226 5.910304 7.232280 7.746259 2.274144 3.772268 3.883005 3.873152 4.215413 3.456722 0.000000 2.887251 3.392866 2.891328 4.900548 6.345721 4.232776 4.604512 7.058875 7.272129 5.259430 5.819121 6.595416 7.056353 2.187571 3.335144 1.109663 8.148848 8.329944 5.197925 5.983136 7.424087 7.988085 2.385031 3.085654 3.751778 3.385492 4.185336 3.840019 1.782481 0.000000 3.904184 4.914229 3.399345 6.171105 7.568231 5.306118 6.022797 8.138186 8.564204 6.118797 7.231098 7.510041 8.417773 2.174159 2.660095 1.101547 9.225006 9.590632 5.822697 7.410507 8.220227 9.352451 3.592303 4.788482 5.207058 2.707421 3.734657 2.677390 1.787464 1.786029 0.000000 0.9701207 0.3345424 0.2518363 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7293 LenP2D= 24279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.413873887069 -667.484738455116 -0.070864568047 -667.612223646432 -0.127485191316 -667.180160200975 0.432063445457 -667.676977351972 -0.496817150997 -667.716107663825 -0.039130311854 -667.717481384264 -0.001373720439 -667.717522505072 -0.000041120808 -667.717534590169 -0.000012085097 -667.717536155901 -0.000001565733 -667.717613553589 -0.000077397687 -667.717613770454 -0.000000216865 -667.717613692790 0.000000077664 -667.717613888948 -0.000000196158 -667.717613900355 -0.000000011408 -667.717613900721 -0.000000000366 -667.717613900786 -0.000000000065 -667.717613900798 -0.000000000012 -667.717613900797 0.000000000001 -667.717613901 19 6.648805868618e+02 -3.608507244029e+03 1.248065290104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.94271271e-01 -1.11609238e+00 1.16176026e-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 31 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005980224 0.002437908 0.014502849 0.001040846 0.004624957 -0.004839541 0.000282541 0.009047115 -0.012115641 0.005373947 -0.002294200 -0.000017724 -0.014230107 0.009021894 0.001265951 0.003673382 -0.021464383 -0.002546686 0.017547761 -0.008046047 0.000429622 -0.012196690 -0.004316474 0.002560406 0.001775706 0.014663358 -0.001839424 0.009183521 0.011484778 -0.002263733 -0.008940316 0.001942407 0.002577010 0.009070586 0.008676810 -0.003347148 -0.007179475 -0.014419585 0.003144288 0.007110055 0.005807441 -0.000267154 0.003048825 0.010225052 -0.003041330 -0.001716949 -0.009105716 0.001752588 -0.005002216 0.002988374 0.000534078 -0.004231698 0.003796628 0.000144137 0.001932047 -0.003947556 0.001373605 0.001332017 -0.007475110 -0.001034958 -0.000015774 0.003642572 -0.000103788 -0.003954239 -0.000775353 0.000396776 -0.001545933 -0.003497111 -0.007819261 0.008366265 0.005558917 0.000953687 -0.005327151 -0.008801985 0.003802818 0.004889903 -0.004351620 -0.001600484 -0.003811310 -0.000814418 0.000117913 0.004916269 -0.000991947 0.004838820 -0.004601248 -0.001392943 0.005166261 -0.003936600 -0.004428799 -0.002315714 0.003126259 0.002205032 -0.000408221 0.021464383 0.006417264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.727539807564 -667.727553332244 -0.000013524680 -667.727552241014 0.000001091230 -667.727553541316 -0.000001300302 -667.727553582142 -0.000000040826 -667.727553586840 -0.000000004698 -667.727553587752 -0.000000000912 -667.727553587793 -0.000000000041 -667.727553587794 -0.000000000001 -667.727553588 9 6.643284822680e+02 -3.601532325701e+03 1.244917569200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.028029 -14.016245 -14.016212 -9.947727 -9.939350 -9.933010 -9.912558 -9.907408 -9.901875 -9.900647 -9.899852 -9.893741 -9.892177 -9.888458 -9.883605 -9.880540 -0.916422 -0.845402 -0.788538 -0.763256 -0.725174 -0.685869 -0.664721 -0.659361 -0.636977 -0.619732 -0.562763 -0.556651 -0.530226 -0.510915 -0.476815 -0.475018 -0.444119 -0.434458 -0.432843 -0.419703 -0.397758 -0.396208 -0.381930 -0.374631 -0.364800 -0.354549 -0.350300 -0.344895 -0.343863 -0.328186 -0.323981 -0.320119 -0.298948 -0.293288 -0.281678 -0.263554 -0.234947 -0.213106 -0.212054 -0.186937 -0.150560 -0.055635 -0.033532 -0.020143 0.017335 0.045033 0.062672 0.082929 0.098790 0.102255 0.115164 0.119891 0.125558 0.133094 0.140665 0.147479 0.148561 0.152746 0.156237 0.159891 0.167163 0.171430 0.180942 0.193157 0.203071 0.205862 0.212672 0.222243 0.235685 0.240978 0.241753 0.248555 0.265298 0.268284 0.275808 0.287852 0.296349 0.299304 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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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15912 0.83109 0.82046 0.77356 0.90788 1.01802 1.17411 0.09966 0.24887 0.45981 1.15926 0.83111 0.82384 0.81206 1.07614 0.97432 1.04327 0.40597 0.27310 0.34421 1.15989 0.83016 0.90030 0.75918 0.84963 1.12996 0.89606 -0.05564 0.25756 0.27739 1.17427 0.81382 0.74151 0.50874 0.90438 0.89534 0.82499 -0.06874 -0.06521 0.23978 1.17437 0.81383 0.75675 0.44462 0.90863 0.92317 0.76896 -0.29603 -0.17472 0.19582 1.17438 0.81391 0.76307 0.33716 0.85064 0.92196 0.79997 -0.06917 -0.06019 0.19559 1.17440 0.81394 0.75898 0.36656 0.86049 0.88468 0.80954 -0.03455 -0.11514 0.21851 1.17433 0.81407 0.74649 0.55331 0.93224 0.90283 0.79429 0.20594 0.10372 0.26552 1.17436 0.81403 0.75026 0.55533 0.91676 0.92695 0.77586 0.13718 0.16904 0.24979 1.17430 0.81412 0.74625 0.54468 0.94931 0.89477 0.79542 0.13249 0.10463 0.25111 1.17434 0.81411 0.74606 0.53888 0.89926 0.92151 0.80800 0.07051 0.18567 0.26720 1.17441 0.81411 0.75376 0.53130 0.91910 0.93503 0.75087 -0.05817 0.14375 0.24770 1.17440 0.81415 0.75381 0.51977 0.92294 0.92128 0.76538 0.11312 0.00345 0.24473 1.17440 0.81432 0.76634 0.32723 0.88260 0.86634 0.79568 -0.06527 0.06731 0.20899 1.17422 0.81432 0.72655 0.71251 0.88299 0.92554 0.91745 0.16889 0.23215 0.21491 1.17420 0.81433 0.72437 0.70926 0.93593 0.87956 0.91630 0.26811 0.15586 0.21439 0.51637 0.24914 0.51626 0.24585 0.51083 0.21361 0.51569 0.26704 0.51678 0.26343 0.51638 0.26001 0.47392 0.12591 0.49351 0.19053 0.49716 0.20230 0.50767 0.27161 0.50743 0.24232 0.50765 0.26954 0.50497 0.25459 0.50538 0.26725 0.50964 0.24823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.492578 -0.743277 -0.004499 0.031104 0.484604 0.272682 0.262576 -0.492754 -0.469560 -0.407079 -0.425544 -0.211855 -0.233028 0.162043 -0.769532 -0.792303 0.234482 0.237895 0.275559 0.217268 0.219783 0.223611 0.400170 0.315966 0.300549 0.220717 0.250248 0.222814 0.240433 0.227368 0.242137 0.00000 4.52374062e-01 -1.54947533e+00 -4.61639095e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1498 -3.9384 -0.1173 4.1045 -83.4436 -80.9216 -99.6988 -4.1946 0.2011 0.2464 4.5777 7.0997 -11.6775 -4.1946 0.2011 0.2464 -17.0209 -23.5520 -9.8987 -20.3159 -11.0637 9.8135 0.4262 -7.7180 -9.1393 3.0131 -3832.6978 -1273.9255 -174.9727 -7.7536 -41.4251 57.7277 70.5125 -33.2030 101.7527 -899.9263 -767.5605 -289.5282 12.3935 -24.5810 9.3917 0 -667.7275536 7.471E-9 2.744E-5 3.403426,5.2784819,-8.6819079,-3.1186026,0.1495501,0.1832062 C01 [X(C13H15N3)] 0.4523741 -1.5494753 -0.0461639 @ 0.000070247 0.000041856 0.000023497 -0.000099883 0.000036223 0.000056096 0.000014885 0.000023931 -0.000009358 -0.000065304 -0.000012026 0.000013725 -0.000004877 -0.000001353 -0.000004835 -0.000017041 0.000084766 0.000017797 0.000104093 -0.000076521 -0.000010022 0.000017176 0.000000015 -0.000001742 0.000014352 0.000015268 -0.000002532 0.000014410 -0.000034994 -0.000004022 -0.000064151 0.000045612 0.000008008 -0.000006210 0.000003233 -0.000003869 0.000030615 -0.000032512 -0.000018216 -0.000012800 -0.000021836 -0.000002435 -0.000006629 -0.000022919 -0.000002165 -0.000004861 0.000031894 -0.000000782 0.000006242 0.000005673 -0.000000237 -0.000000542 -0.000003473 -0.000001555 0.000003660 0.000003349 -0.000000997 0.000004456 -0.000002420 -0.000007609 -0.000006031 0.000001475 -0.000001912 -0.000002909 0.000008065 0.000000801 -0.000015108 -0.000038345 -0.000008200 0.000013386 -0.000018703 -0.000024708 0.000000806 -0.000024559 -0.000026066 -0.000003448 -0.000002210 0.000004851 0.000003214 0.000005555 -0.000000168 -0.000003415 0.000006927 0.000003446 0.000001213 -0.000009083 -0.000006865 0.000010062 -0.000001831 -0.000001042 0.000004393 -0.000011059 0.000011116 198.15919999999994 AuxInfo=1/0/N:15,16,13,12,9,8,11,10,14,5,7,6,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NNN2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s3;s14;s14;s8;s9;s10;s11;s12;s13;s1;s2;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000271087 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,13,12,9,8,11,10,14,5,7,6,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NNN2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s3;s14;s14;s8;s9;s10;s11;s12;s13;s1;s2;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16358.inp" -scrdir="/scratch/" chk=000271087-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 000271087 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000153 0.000046 0.024357 0.005995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.373224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1024.5586644388 190 444 190 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,16,13,12,9,8,11,10,14,5,7,6,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NNN2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s3;s14;s14;s8;s9;s10;s11;s12;s13;s1;s2;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708043 0.000000 1.386321 3.975540 0.000000 2.470041 2.512388 3.740416 0.000000 3.774125 3.816274 4.902100 1.454469 0.000000 1.406259 3.011363 2.414581 1.456299 2.492738 0.000000 2.969230 1.448191 4.355024 1.447781 2.482516 2.570669 0.000000 4.257832 5.005920 5.083653 2.501229 1.432464 2.855704 3.799778 0.000000 4.955415 4.285415 6.187786 2.499178 1.435470 3.807674 2.839623 2.486104 0.000000 2.445509 4.410347 2.809866 2.483140 2.846318 1.409434 3.835679 2.450873 4.280076 0.000000 4.356488 2.457440 5.742282 2.477482 2.841881 3.833892 1.403666 4.274127 2.439140 4.958596 0.000000 3.743491 5.229163 4.227259 2.863444 2.452302 2.457543 4.308038 1.397399 3.761779 1.419618 5.128719 0.000000 5.186550 3.774421 6.533580 2.874192 2.462074 4.323735 2.460914 3.764945 1.393894 5.142086 1.425137 4.913565 0.000000 2.320668 4.403418 1.320289 4.788943 6.060337 3.604957 5.116778 6.359489 7.263535 4.126716 6.480990 5.541460 7.439069 0.000000 3.697971 5.905023 2.417178 6.137519 7.312520 4.830026 6.590623 7.407420 8.591242 5.019056 7.965666 6.397399 8.870636 1.511421 0.000000 2.826789 3.925236 2.513131 5.072117 6.472916 4.229495 4.965518 7.066895 7.477608 5.117448 6.214008 6.491771 7.367726 1.521745 2.610445 0.000000 5.351678 5.959226 6.151729 3.486887 2.183661 3.950846 4.663499 1.095547 2.698620 3.448290 4.891053 2.174720 4.088667 7.434942 8.443029 8.155676 0.000000 5.908166 5.380386 7.071244 3.483178 2.181840 4.669756 3.935260 2.691930 1.095949 4.893257 3.438900 4.083684 2.167755 8.203095 9.475444 8.502588 2.439365 0.000000 2.651944 5.055403 2.433667 3.462289 3.937340 2.151725 4.715420 3.442544 5.370110 1.091812 5.928956 2.194099 6.205374 3.693381 4.301809 4.927135 4.355529 5.966831 0.000000 5.021242 2.661612 6.392346 3.468133 3.938342 4.726503 2.164175 5.370206 3.428546 5.942229 1.097373 6.202035 2.187672 6.965846 8.474550 6.469465 5.967412 4.341007 6.864200 0.000000 4.614868 6.298906 4.854813 3.959127 3.448503 3.439975 5.403370 2.165955 4.648984 2.172836 6.197494 1.095957 5.887294 6.153570 6.805368 7.253612 2.511682 4.784289 2.515889 7.277984 0.000000 6.253958 4.640196 7.609384 3.969299 3.458461 5.417741 3.445179 4.651379 2.167434 6.209423 2.184006 5.887254 1.095412 8.480050 9.926570 8.326378 4.789009 2.509494 7.279915 2.509466 6.809756 0.000000 1.037926 1.906863 2.145367 2.599360 4.029383 2.083358 2.553047 4.802955 4.989527 3.352568 3.890035 4.532647 4.936217 2.603142 4.105950 2.498271 5.877748 6.024366 3.675590 4.373571 5.484988 5.943387 0.000000 2.701910 1.028033 3.822611 2.859781 4.175119 3.108942 2.089253 5.236322 4.772163 4.423507 3.140430 5.320250 4.380822 4.220812 5.657502 3.821204 6.214103 5.841618 4.970111 3.345290 6.343020 5.261886 2.060644 0.000000 3.631615 1.025052 4.836187 3.378160 4.558070 4.001059 2.077427 5.843374 4.772359 5.404646 2.560666 6.177582 3.981389 5.085412 6.577886 4.337469 6.737817 5.851241 6.053012 2.328641 7.259192 4.665497 2.714921 1.697653 0.000000 4.354556 6.310785 3.163799 6.796260 8.024957 5.535195 7.140334 8.167861 9.285610 5.783303 8.517173 7.169809 9.500383 2.173954 1.108315 2.903913 9.215296 10.199603 5.078656 8.951845 7.581665 10.548752 4.665240 5.917946 6.930312 0.000000 3.879809 6.359990 2.494216 6.171936 7.197315 4.761975 6.847671 7.080556 8.553452 4.637172 8.235712 5.934312 9.000994 2.154456 1.101697 3.533579 8.062477 9.355406 3.753165 8.860236 6.185131 10.081663 4.521903 6.094682 7.140367 1.796133 0.000000 4.355340 6.470468 3.160096 6.764101 7.927946 5.501361 7.168824 8.038912 9.167281 5.705899 8.498150 7.052383 9.409645 2.172752 1.108172 2.906211 9.058326 10.047219 4.999823 8.969960 7.444815 10.440496 4.657893 6.355207 7.057305 1.779818 1.795894 0.000000 2.816446 3.581464 2.856678 4.766446 6.136477 4.114434 4.549029 6.834822 7.028126 5.117676 5.690773 6.406510 6.835761 2.188971 3.374686 1.109260 7.896553 8.052743 5.082226 5.910303 7.232280 7.746259 2.274144 3.772268 3.883005 3.873153 4.215414 3.456723 0.000000 2.887251 3.392866 2.891327 4.900548 6.345720 4.232776 4.604512 7.058875 7.272129 5.259430 5.819120 6.595415 7.056353 2.187571 3.335145 1.109662 8.148847 8.329944 5.197925 5.983135 7.424086 7.988085 2.385030 3.085654 3.751778 3.385492 4.185336 3.840019 1.782480 0.000000 3.904183 4.914229 3.399345 6.171105 7.568231 5.306118 6.022796 8.138186 8.564204 6.118797 7.231098 7.510041 8.417774 2.174159 2.660096 1.101547 9.225005 9.590632 5.822696 7.410507 8.220227 9.352450 3.592302 4.788481 5.207057 2.707422 3.734657 2.677390 1.787464 1.786029 0.000000 C13H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,16,13,12,9,8,11,10,14,5,7,6,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NNN2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s4;s5;s5;s6;s7;s8s10;s9s11;s3;s14;s14;s8;s9;s10;s11;s12;s13;s1;s2;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9701206 0.3345423 0.2518363 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7293 LenP2D= 24279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.439089434891 -667.499575960580 -0.060486525689 -667.624427005053 -0.124851044473 -667.206850587804 0.417576417249 -667.689199170230 -0.482348582425 -667.725181959801 -0.035982789572 -667.727373276913 -0.002191317112 -667.727499663782 -0.000126386869 -667.727511501729 -0.000011837947 -667.727515795531 -0.000004293802 -667.727526874004 -0.000011078473 -667.727527124771 -0.000000250767 -667.727526980328 0.000000144443 -667.727527254897 -0.000000274568 -667.727527264849 -0.000000009952 -667.727527265167 -0.000000000318 -667.727527265253 -0.000000000086 -667.727527265230 0.000000000023 -667.727527265 18 6.643286375194e+02 -3.601532611347e+03 1.244917782124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122611. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.90D-15 1.04D-09 XBig12= 8.61D+02 2.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.90D-15 1.04D-09 XBig12= 1.76D+02 2.17D+00. 93 vectors produced by pass 2 Test12= 7.90D-15 1.04D-09 XBig12= 8.65D-01 1.06D-01. 93 vectors produced by pass 3 Test12= 7.90D-15 1.04D-09 XBig12= 2.70D-04 1.44D-03. 60 vectors produced by pass 4 Test12= 7.90D-15 1.04D-09 XBig12= 4.23D-08 1.57D-05. 7 vectors produced by pass 5 Test12= 7.90D-15 1.04D-09 XBig12= 3.85D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 7.90D-15 1.04D-09 XBig12= 1.38D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.158 4.982 197.127 -5.961 2.486 78.811 540.917 25.694 428.767 -19.983 8.257 125.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1806.200S 2018-03-16T07:41:11.000+01:00 -14.02803 -14.01624 -14.01621 -9.94772 -9.93934 -9.93301 -9.91256 -9.90740 -9.90188 -9.90064 -9.89985 -9.89374 -9.89217 -9.88846 -9.88360 -9.88053 -0.91642 -0.84540 -0.78854 -0.76325 -0.72517 -0.68587 -0.66472 -0.65936 -0.63698 -0.61973 -0.56276 -0.55665 -0.53022 -0.51091 -0.47681 -0.47502 -0.44412 -0.43446 -0.43284 -0.41970 -0.39776 -0.39621 -0.38193 -0.37463 -0.36480 -0.35454 -0.35030 -0.34489 -0.34386 -0.32818 -0.32398 -0.32012 -0.29895 -0.29328 -0.28167 -0.26355 -0.23494 -0.21311 -0.21206 -0.18694 -0.15056 -0.05563 -0.03353 -0.02014 0.01733 0.04504 0.06267 0.08293 0.09879 0.10226 0.11517 0.11990 0.12557 0.13309 0.14066 0.14747 0.14856 0.15275 0.15623 0.15989 0.16717 0.17143 0.18094 0.19318 0.20308 0.20588 0.21268 0.22224 0.23570 0.24098 0.24175 0.24855 0.26529 0.26830 0.27586 0.28787 0.29635 0.29933 0.30499 0.30872 0.32444 0.32890 0.34754 0.35347 0.35665 0.36346 0.36741 0.37261 0.37754 0.38105 0.38410 0.39475 0.39742 0.39930 0.40589 0.41474 0.42140 0.43516 0.43980 0.44585 0.45186 0.47738 0.48313 0.49503 0.50220 0.51193 0.51587 0.52444 0.55344 0.57606 0.58501 0.59633 0.60957 0.61704 0.63190 0.64182 0.65054 0.66173 0.67179 0.69672 0.71679 0.72932 0.75881 0.78788 0.81549 0.85223 0.85694 0.90237 0.90764 0.92143 0.93439 0.96320 0.98112 0.98913 1.00031 1.00761 1.02044 1.02424 1.03847 1.06114 1.08804 1.10323 1.12563 1.13254 1.14619 1.16057 1.18438 1.20138 1.24092 1.25110 1.26533 1.30882 1.33603 1.42754 1.43149 1.46684 1.51627 1.53473 22.26983 22.43627 22.50282 22.57543 22.60782 22.61690 22.63643 22.64492 22.67235 22.69405 22.73423 22.77722 22.79970 31.49446 31.50662 31.55358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.492686 -0.743342 -0.004499 0.031019 0.484735 0.272959 0.262764 -0.492852 -0.469574 -0.407220 -0.425571 -0.211944 -0.233045 0.162046 -0.769542 -0.792356 0.234497 0.237894 0.275555 0.217280 0.219793 0.223622 0.400176 0.315975 0.300547 0.220712 0.250253 0.222821 0.240449 0.227378 0.242153 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 C C C C C C C C C C C C C -0.092510 -0.126821 -0.004499 0.031019 0.484735 0.272959 0.262764 -0.258355 -0.231680 -0.131665 -0.208291 0.007850 -0.009423 0.162046 -0.075755 -0.082375 0.00000 -5.01562219e-01 -1.51502378e+00 2.46132263e-01 2.80158411e+02 4.98225932e+00 1.97126542e+02 -5.96082229e+00 2.48615897e+00 7.88111886e+01 -8.7810 -1.6430 -0.0006 -0.0005 0.0005 1.0073 49.1070 49.9677 86.4124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0771 49.9516 86.4116 108.1930 134.0519 161.7131 187.2565 218.9003 239.5590 244.3409 254.5481 266.1061 330.4708 347.8600 395.9153 461.2234 470.4166 479.9927 503.5307 509.0480 514.0513 553.4778 582.7330 610.1343 643.0872 697.7203 737.5641 760.8047 769.7856 780.7435 807.5170 833.7847 856.8381 877.1667 889.9182 902.8583 958.9915 960.7844 967.0917 980.0371 986.6432 1022.4477 1044.2235 1073.4103 1079.5726 1114.3454 1130.4864 1142.2313 1176.1514 1187.3139 1232.3434 1264.0131 1274.2706 1321.4267 1356.7458 1381.3506 1394.0250 1403.5177 1404.2567 1429.5574 1450.7442 1454.9692 1461.7760 1466.5468 1473.4427 1500.1963 1548.7588 1595.1339 1600.4015 1601.9899 1618.6148 1644.2946 2952.1247 2961.2326 3021.9889 3030.3405 3098.7447 3107.5706 3114.5419 3125.4471 3129.3898 3149.1533 3156.3024 3186.2654 3238.3983 3428.9233 3556.6795 3.3115 3.3302 3.8998 2.6629 1.1947 3.6887 1.1313 1.9028 3.5148 3.4400 3.6525 1.7010 3.6501 4.4481 2.7805 3.7475 4.4965 3.7905 4.0089 3.8920 5.6389 5.6318 4.4258 3.4107 3.1736 5.2549 1.3016 1.9994 1.9102 2.5408 3.7284 2.2128 3.6941 1.4293 1.1541 1.4403 1.3359 1.3224 1.3394 1.3482 3.4121 3.3952 2.2892 1.6093 1.9401 1.8133 1.4882 2.0281 1.1708 1.3227 1.7043 3.5853 2.4852 2.2955 2.5618 1.2809 1.3192 5.3877 3.9684 2.1298 1.4671 1.7705 1.0496 1.0954 1.0520 2.3277 2.5681 6.3116 5.9023 4.5850 3.3429 1.3388 1.0393 1.0385 1.0968 1.0972 1.0961 1.0968 1.0877 1.0863 1.0892 1.0965 1.0994 1.0935 1.0805 1.0468 1.0957 0.0047 0.0049 0.0172 0.0184 0.0126 0.0568 0.0234 0.0537 0.1188 0.1210 0.1394 0.0710 0.2349 0.3171 0.2568 0.4697 0.5863 0.5145 0.5989 0.5942 0.8779 1.0165 0.8855 0.7481 0.7733 1.5072 0.4172 0.6818 0.6669 0.9125 1.4324 0.9064 1.5979 0.6479 0.5385 0.6917 0.7238 0.7192 0.7381 0.7629 1.9570 2.0912 1.4707 1.0925 1.3322 1.3267 1.1206 1.5590 0.9543 1.0986 1.5250 3.3751 2.3776 2.3616 2.7784 1.4400 1.5104 6.2530 4.6106 2.5644 1.8193 2.2083 1.3214 1.3880 1.3457 3.0866 3.6294 9.4620 8.9070 6.9328 5.1601 2.1327 5.3368 5.3653 5.9013 5.9362 6.2012 6.2403 6.2162 6.2520 6.2847 6.4068 6.4531 6.5411 6.6764 7.2515 8.1668 1.3620 0.1256 2.4270 7.4671 3.4825 1.3015 3.5807 39.7458 3.8167 4.0601 2.8520 32.8475 3.7467 6.8718 5.3725 1.7169 0.2314 0.8095 6.4653 1.8539 0.1259 0.4579 13.9445 3.5984 8.4810 1.2496 80.0516 78.1899 28.1851 16.9694 12.7860 153.0530 10.1343 12.6794 61.4297 2.7127 2.8771 6.3754 0.9105 4.6876 24.2214 20.0389 9.5788 5.1088 5.3534 32.6427 3.3150 139.5442 3.5260 6.2213 5.4705 14.5189 23.5332 42.0135 12.8025 45.2446 2.3603 70.4342 19.7852 49.3680 14.7503 51.2469 20.6559 26.6330 13.1204 29.3518 231.1161 115.5540 27.6846 87.5658 62.0536 31.6064 19.9372 73.3687 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