Gaussian 09 GINC-KIMIK2028 CBGUSER 000295778 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11459999999994 0 1 AuxInfo=1/0/N:13,14,15,11,10,9,7,12,8,6,5,4,3,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1/rA:28OOO1N2N2NC3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s1s2s7;s7;s4s5;s5s9;s3s6s9;s10;s1;s2;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25022.inp" -scrdir="/scratch/" chk=000295778.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 000295778 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 13 13 13 14 14 14 15 15 15 8 14 8 15 12 7 10 10 11 12 27 28 8 9 16 11 12 13 17 18 19 20 21 22 23 24 25 26 1.4174 1.448 1.4476 1.4413 1.2206 1.3657 1.3685 1.3787 1.349 1.3924 1.0195 1.0115 1.5283 1.3996 1.1096 1.4186 1.4976 1.4878 1.1028 1.1028 1.1039 1.1014 1.0931 1.0944 1.0982 1.0952 1.0973 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 10 12 12 27 4 4 8 1 1 1 2 2 7 7 7 11 4 4 5 5 5 9 3 3 6 10 10 10 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 1 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 10 11 27 28 28 8 9 9 2 7 16 7 16 16 11 12 12 5 13 13 9 17 17 6 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.54 114.7494 118.1814 117.6328 120.7128 117.7396 114.7866 112.3572 121.5406 126.102 103.608 105.6882 112.8905 109.6393 110.5278 113.8939 116.9623 126.0555 116.9436 123.4584 118.5312 118.0089 122.1845 117.2904 120.5246 121.0965 122.0318 116.4753 111.244 110.7297 112.3123 106.4102 108.208 107.6851 110.1157 110.1541 101.8934 111.9515 111.0625 111.2255 110.4912 102.7553 110.1915 110.9562 111.2099 110.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 15 15 15 8 8 8 10 10 7 7 11 11 10 10 27 27 28 28 4 4 4 9 9 9 4 4 8 8 7 7 12 12 7 7 11 11 4 4 4 5 5 5 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 14 14 14 8 8 8 15 15 15 7 7 10 10 10 10 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 2 7 16 21 22 23 1 7 16 24 25 26 8 9 5 13 4 13 9 17 3 9 3 9 1 2 16 1 2 16 11 12 11 12 5 17 5 17 3 6 3 6 18 19 20 18 19 20 72.0288 -172.6828 -47.5644 65.7412 -58.2107 -176.3367 -164.3553 83.2006 -43.1584 -59.0391 -177.4683 64.2558 -179.1432 1.0016 0.5328 -179.9319 -0.6675 179.7949 -0.7193 179.0319 -164.4327 22.6521 -14.7358 172.349 139.694 -109.224 15.2 -40.4588 70.6233 -164.9527 -2.2547 -179.9163 177.911 0.2494 2.1253 -177.618 -179.9952 0.2615 134.5215 -52.635 -43.1405 129.7029 127.0152 -114.8712 5.5541 -53.4239 64.6897 -174.885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6324 LenP2D= 21298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.11D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00862 0.00933 0.01056 0.01093 0.01146 0.01441 0.01477 0.01541 0.01786 0.01850 0.01983 0.02089 0.02101 0.02705 0.04423 0.06129 0.07368 0.07551 0.07828 0.09280 0.09514 0.10020 0.10064 0.10556 0.10620 0.15507 0.15797 0.15842 0.16000 0.16000 0.16001 0.16004 0.16019 0.16047 0.16086 0.16426 0.16832 0.20280 0.20708 0.23297 0.24282 0.24583 0.25007 0.25010 0.25086 0.25227 0.25519 0.27211 0.29239 0.31922 0.32643 0.33091 0.33270 0.33388 0.33448 0.33524 0.33593 0.33897 0.34039 0.34245 0.34327 0.34427 0.35385 0.38753 0.39808 0.40689 0.42277 0.44495 0.45646 0.46264 0.48099 0.48963 0.49574 0.50560 0.54198 0.86081 1.02243 RFO step: Lambda=-3.52837932D-07. 1 2 3 0.00151051 0.00000184 0.00000000 0.00000202 0.00000145 0.00000145 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 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 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 2.68834 2.78743 2.82837 2.78002 2.40609 2.59320 2.58431 2.59719 2.56907 2.59437 1.95080 1.92777 2.88053 2.68832 2.10330 2.69029 2.86970 2.84452 2.06871 2.08641 2.08877 2.07857 2.09518 2.08667 2.07795 2.09115 2.08029 2.09307 1.98583 1.97961 2.06686 2.03253 2.12248 2.04273 2.10575 1.96534 2.12093 2.19655 1.87953 1.89992 1.97076 1.95175 1.87630 1.88668 2.01208 2.25893 2.01169 2.16861 2.06552 2.04891 2.16315 2.05003 2.06994 2.14675 2.08409 2.04983 1.92572 1.92113 1.92798 1.86137 1.92028 1.90620 1.92950 1.93225 1.83903 1.91880 1.91691 1.92609 1.94680 1.85041 1.93039 1.91449 1.90611 1.91497 1.22429 -2.93971 -0.84440 1.04516 -1.08554 3.11522 -2.81977 1.37687 -0.69139 -1.10930 3.09068 1.01582 -3.09233 0.02186 0.03529 -3.12507 -0.04507 3.11512 -0.00161 3.12710 -3.05617 0.16225 -0.08095 3.13748 2.18372 -2.02496 0.03712 -0.92905 1.14545 -3.07566 -0.06190 3.11495 3.04849 -0.05785 0.05224 -3.07633 -3.11946 0.03516 2.64496 -0.57060 -0.46139 2.60624 2.22093 -2.01265 0.09380 -0.93813 1.11148 -3.06526 0.00008 0.00000 -0.00010 0.00004 0.00003 -0.00005 -0.00006 0.00006 0.00002 -0.00012 0.00015 -0.00004 0.00000 -0.00004 0.00002 -0.00004 -0.00003 0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00007 -0.00003 -0.00008 0.00001 0.00010 -0.00002 0.00001 0.00003 -0.00005 0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00012 0.00012 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00000 -0.00013 -0.00007 0.00002 0.00006 -0.00003 0.00002 -0.00007 0.00009 -0.00002 0.00004 0.00006 0.00000 -0.00001 0.00009 0.00011 -0.00009 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00005 0.00001 0.00005 0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00015 -0.00005 0.00000 -0.00017 0.00001 0.00017 -0.00012 -0.00007 0.00001 0.00020 0.00011 -0.00012 -0.00007 0.00017 -0.00009 0.00002 -0.00001 -0.00001 0.00007 0.00008 -0.00015 -0.00003 0.00010 -0.00005 0.00005 0.00005 0.00003 -0.00003 -0.00006 -0.00004 0.00007 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00006 -0.00003 0.00008 -0.00005 -0.00001 -0.00005 0.00001 0.00014 -0.00005 -0.00057 -0.00062 -0.00059 -0.00066 -0.00062 -0.00066 -0.00052 -0.00047 -0.00044 0.00012 0.00031 -0.00023 -0.00013 -0.00003 -0.00013 0.00021 0.00029 -0.00046 -0.00062 0.00004 -0.00012 -0.00022 -0.00029 -0.00011 -0.00042 -0.00049 -0.00031 -0.00014 -0.00062 0.00008 -0.00040 -0.00013 -0.00021 0.00028 0.00020 0.00117 0.00132 0.00069 0.00084 -0.00014 -0.00012 -0.00012 -0.00004 -0.00002 -0.00002 0.00025 -0.00001 -0.00033 0.00009 0.00011 -0.00005 -0.00015 0.00017 0.00003 -0.00037 0.00038 -0.00007 0.00003 -0.00008 0.00009 -0.00004 -0.00004 0.00028 0.00005 -0.00003 -0.00005 -0.00006 0.00000 -0.00008 -0.00006 -0.00007 -0.00015 -0.00009 -0.00034 0.00000 -0.00001 -0.00005 0.00003 -0.00005 0.00019 0.00019 -0.00001 -0.00015 -0.00017 -0.00037 -0.00020 0.00070 0.00006 0.00000 0.00006 -0.00004 -0.00003 0.00003 0.00010 -0.00012 -0.00008 0.00005 0.00003 -0.00001 -0.00055 0.00058 -0.00020 -0.00024 -0.00014 0.00008 0.00022 0.00029 0.00005 0.00003 -0.00001 -0.00021 0.00002 0.00013 -0.00012 0.00000 -0.00015 0.00017 -0.00008 0.00019 -0.00003 0.00050 0.00012 -0.00101 -0.00080 -0.00097 -0.00110 -0.00095 -0.00139 -0.00066 -0.00080 -0.00095 -0.00064 0.00055 0.00002 0.00097 -0.00003 -0.00097 -0.00054 -0.00008 -0.00069 -0.00091 0.00044 0.00022 0.00040 0.00037 0.00086 -0.00086 -0.00088 -0.00039 -0.00103 -0.00073 0.00033 0.00063 0.00104 0.00058 0.00079 0.00033 0.00059 0.00083 0.00089 0.00113 -0.00125 -0.00143 -0.00130 -0.00037 -0.00055 -0.00042 0.00019 -0.00001 -0.00046 0.00002 0.00013 0.00001 -0.00019 0.00019 -0.00003 -0.00028 0.00035 -0.00003 0.00009 -0.00007 0.00009 0.00005 0.00007 0.00019 0.00002 -0.00001 -0.00003 -0.00004 0.00003 -0.00004 -0.00005 -0.00002 -0.00012 -0.00004 -0.00034 -0.00001 -0.00001 -0.00007 0.00017 -0.00012 0.00018 0.00001 0.00000 0.00002 -0.00029 -0.00044 -0.00019 0.00090 0.00017 -0.00012 -0.00001 0.00013 -0.00012 0.00005 0.00010 -0.00013 -0.00001 0.00013 -0.00012 -0.00005 -0.00045 0.00052 -0.00016 -0.00019 -0.00011 0.00005 0.00016 0.00026 0.00012 0.00009 -0.00004 -0.00023 -0.00002 0.00008 -0.00006 -0.00003 -0.00007 0.00012 -0.00009 0.00014 -0.00002 0.00064 0.00007 -0.00157 -0.00143 -0.00155 -0.00176 -0.00157 -0.00205 -0.00118 -0.00128 -0.00138 -0.00052 0.00086 -0.00021 0.00084 -0.00006 -0.00111 -0.00032 0.00021 -0.00115 -0.00153 0.00048 0.00010 0.00018 0.00009 0.00075 -0.00128 -0.00137 -0.00070 -0.00117 -0.00135 0.00040 0.00022 0.00091 0.00037 0.00107 0.00053 0.00177 0.00214 0.00159 0.00196 -0.00140 -0.00155 -0.00142 -0.00041 -0.00057 -0.00044 2.68853 2.78742 2.82792 2.78004 2.40623 2.59321 2.58413 2.59738 2.56904 2.59410 1.95116 1.92774 2.88062 2.68824 2.10339 2.69035 2.86977 2.84471 2.06873 2.08640 2.08873 2.07853 2.09521 2.08663 2.07790 2.09113 2.08017 2.09304 1.98549 1.97960 2.06686 2.03245 2.12265 2.04262 2.10593 1.96536 2.12093 2.19657 1.87924 1.89948 1.97057 1.95264 1.87647 1.88656 2.01207 2.25906 2.01157 2.16866 2.06562 2.04878 2.16314 2.05016 2.06982 2.14670 2.08364 2.05035 1.92556 1.92093 1.92787 1.86141 1.92044 1.90645 1.92962 1.93234 1.83899 1.91857 1.91689 1.92617 1.94674 1.85038 1.93031 1.91462 1.90602 1.91511 1.22427 -2.93907 -0.84433 1.04358 -1.08697 3.11367 -2.82153 1.37531 -0.69344 -1.11049 3.08940 1.01443 -3.09285 0.02273 0.03508 -3.12422 -0.04513 3.11401 -0.00193 3.12731 -3.05732 0.16073 -0.08047 3.13758 2.18390 -2.02488 0.03787 -0.93033 1.14408 -3.07636 -0.06307 3.11360 3.04889 -0.05763 0.05316 -3.07596 -3.11839 0.03568 2.64672 -0.56845 -0.45980 2.60821 2.21953 -2.01420 0.09238 -0.93854 1.11091 -3.06570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000038 0.007118 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.515125e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 13 13 13 14 14 14 15 15 15 8 14 8 15 12 7 10 10 11 12 27 28 8 9 16 11 12 13 17 18 19 20 21 22 23 24 25 26 1.4226 1.475 1.4967 1.4711 1.2733 1.3723 1.3676 1.3744 1.3595 1.3729 1.0323 1.0201 1.5243 1.4226 1.113 1.4236 1.5186 1.5053 1.0947 1.1041 1.1053 1.0999 1.1087 1.1042 1.0996 1.1066 1.1008 1.1076 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 8 8 7 10 12 12 27 4 4 8 1 1 1 2 2 7 7 7 11 4 4 5 5 5 9 3 3 6 10 10 10 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 1 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 10 11 27 28 28 8 9 9 2 7 16 7 16 16 11 12 12 5 13 13 9 17 17 6 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.7798 113.4233 118.4226 116.4553 121.6094 117.04 120.6505 112.6059 121.5202 125.853 107.689 108.8573 112.9164 111.8268 107.5038 108.0986 115.2838 129.4274 115.2612 124.2521 118.3458 117.3938 123.9393 117.458 118.5986 122.9997 119.4093 117.4465 110.3355 110.0724 110.4649 106.6484 110.0237 109.217 110.5522 110.7098 105.3684 109.9389 109.8306 110.3566 111.5435 106.0207 110.6031 109.6925 109.2121 109.7197 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 15 15 15 8 8 8 10 10 7 7 11 11 10 10 27 27 28 28 4 4 4 9 9 9 4 4 8 8 7 7 12 12 7 7 11 11 4 4 4 5 5 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 8 8 8 14 14 14 8 8 8 15 15 15 7 7 10 10 10 10 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 2 7 16 21 22 23 1 7 16 24 25 26 8 9 5 13 4 13 9 17 3 9 3 9 1 2 16 1 2 16 11 12 11 12 5 17 5 17 3 6 3 6 18 19 20 18 19 70.1465 -168.433 -48.3807 59.883 -62.1969 178.4891 -161.5609 78.8889 -39.6138 -63.5584 177.0827 58.2021 -177.1774 1.2527 2.0219 -179.0531 -2.5826 178.483 -0.0921 179.1697 -175.1056 9.2965 -4.6379 179.7641 125.1181 -116.0219 2.1266 -53.2307 65.6293 -176.2222 -3.5464 178.4735 174.6654 -3.3146 2.9933 -176.2605 -178.7318 2.0143 151.5449 -32.6928 -26.4356 149.3267 127.25 -115.3163 5.3743 -53.7508 63.683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11459999999994 AuxInfo=1/0/N:13,14,15,11,10,9,7,12,8,6,5,4,3,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1/rA:28OOO1N2N2NC3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s1s2s7;s7;s4s5;s5s9;s3s6s9;s10;s1;s2;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.251634 0.000000 3.640172 4.586508 0.000000 3.463476 3.318212 4.727926 0.000000 4.934883 5.013088 4.238872 2.419543 0.000000 2.979545 2.885261 2.276895 4.424550 4.747289 0.000000 2.348635 2.432758 3.578630 1.365654 2.774145 3.126984 0.000000 1.417361 1.447579 4.215821 2.405934 4.295089 3.230953 1.528301 0.000000 2.877427 3.190187 2.381566 2.413201 2.423040 2.457823 1.399591 2.610605 0.000000 4.593013 4.506183 4.956293 1.368543 1.378688 5.054930 2.345891 3.686167 2.744211 0.000000 4.222573 4.466953 2.921013 2.759434 1.349010 3.576405 2.402479 3.861014 1.418648 2.333630 0.000000 2.875054 3.429623 1.220611 3.822497 3.750072 1.392395 2.582450 3.181650 1.497616 4.238400 2.486117 0.000000 5.862787 5.663081 6.412427 2.455883 2.457787 6.511782 3.704744 4.854404 4.231940 1.487766 3.687775 5.725626 0.000000 1.447976 2.852600 4.796319 4.666375 6.350987 3.954135 3.695821 2.410458 4.315451 5.894938 5.670421 4.138087 7.059301 0.000000 3.573417 1.441313 5.793717 3.533224 5.371405 4.027438 3.149035 2.433069 4.071444 4.656817 5.113423 4.585757 5.541230 4.044853 0.000000 2.112688 2.110225 5.235290 2.527323 4.779831 4.334257 2.222727 1.109556 3.518098 3.889563 4.611147 4.250018 4.789146 2.639499 2.600506 0.000000 4.956135 5.292363 2.717237 3.861836 2.097675 3.817381 3.414132 4.789502 2.194994 3.326666 1.102810 2.685126 4.554598 6.383803 6.008341 5.618495 0.000000 6.661304 6.209255 6.883345 3.232172 2.733539 6.915455 4.383995 5.595590 4.739701 2.149094 4.014106 6.194388 1.102801 7.898540 5.947625 5.615323 4.743217 0.000000 6.338697 6.468769 6.720085 3.157136 2.802383 7.142754 4.327111 5.496299 4.740957 2.143509 4.059838 6.197544 1.103882 7.528507 6.484208 5.401113 4.809797 1.767078 0.000000 5.912787 5.575185 7.043765 2.568400 3.392695 6.897939 3.930546 4.788274 4.760601 2.161226 4.492082 6.248364 1.101444 6.956232 5.273348 4.488250 5.453168 1.785620 1.780577 0.000000 2.092922 3.417164 5.604307 4.739533 6.636637 4.916951 4.033431 2.729307 4.875998 6.002971 6.143563 4.952177 7.002789 1.093139 4.376193 2.506800 6.946864 7.920055 7.405258 6.770911 0.000000 2.094343 2.533037 5.245170 5.071834 6.828519 3.934192 4.087065 2.673623 4.721678 6.347323 6.126425 4.463214 7.507465 1.094383 3.598280 2.923946 6.839141 8.261749 8.100453 7.351132 1.813021 0.000000 1.989503 3.712605 4.605981 5.405048 6.808798 4.084823 4.331639 3.271650 4.670934 6.527148 5.990410 4.206882 7.760676 1.098200 5.011181 3.635596 6.558125 8.609829 8.143363 7.759750 1.806619 1.809407 0.000000 4.012745 2.093362 5.776467 2.951408 4.631907 4.222735 2.874342 2.702148 3.775606 3.885221 4.567995 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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 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 -18.79297 -18.78274 -18.72873 -14.01720 -14.01309 -13.99620 -10.01997 -10.00142 -9.98551 -9.97119 -9.95931 -9.95355 -9.94433 -9.93886 -9.89635 -1.00704 -0.96620 -0.94303 -0.92226 -0.82976 -0.81329 -0.75618 -0.69699 -0.67528 -0.63775 -0.61447 -0.59475 -0.56194 -0.53165 -0.50133 -0.49109 -0.47470 -0.46510 -0.45709 -0.43038 -0.42030 -0.40961 -0.40440 -0.40141 -0.39345 -0.37385 -0.37020 -0.35707 -0.34840 -0.34524 -0.34430 -0.31135 -0.29360 -0.28472 -0.26434 -0.25841 -0.24428 -0.23833 -0.21545 -0.20361 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85937 0.94249 0.90521 0.99520 1.13894 1.30478 0.18335 0.35156 0.45108 1.13233 0.85941 0.94021 0.89599 1.26784 0.98527 1.18562 0.46777 0.16297 0.39500 1.13243 0.85926 0.97033 0.84151 1.19706 1.06991 1.14529 0.42238 0.21095 0.37865 1.15978 0.83023 0.88907 0.75529 0.94618 0.94914 1.03033 -0.07458 0.31000 0.29145 1.15977 0.83029 0.89195 0.73909 1.15528 0.87934 0.89073 0.26154 0.15491 0.02990 1.15918 0.83119 0.83151 0.74055 1.03521 1.01616 1.08253 0.31205 0.22525 0.38655 1.17441 0.81380 0.77172 0.36859 0.89780 0.80808 0.85949 -0.08829 0.16097 0.06256 1.17454 0.81384 0.75810 0.62368 0.84372 0.75980 0.89211 0.04768 0.01666 0.19831 1.17429 0.81385 0.75947 0.41721 0.92636 0.82804 0.87763 -0.06577 0.10035 0.00142 1.17450 0.81410 0.78636 0.33925 0.89106 0.79038 0.83763 0.11115 0.16029 0.09620 1.17445 0.81397 0.77251 0.53237 0.89818 0.81272 0.86287 0.14910 0.18143 0.18450 1.17447 0.81392 0.79197 0.25369 0.83327 0.86275 0.81669 0.13574 0.04356 0.15352 1.17415 0.81430 0.72697 0.70622 0.91116 0.92771 0.91355 0.17967 0.21350 0.19223 1.17433 0.81427 0.75210 0.66248 0.72536 0.98477 0.94092 0.07460 0.20733 0.17273 1.17432 0.81431 0.75128 0.66349 0.96091 0.72133 0.97343 0.18958 0.06026 0.20261 0.51301 0.24431 0.50782 0.21095 0.50505 0.25179 0.50424 0.24929 0.50728 0.24680 0.51875 0.26914 0.51509 0.25250 0.51388 0.24194 0.51660 0.24525 0.51499 0.25262 0.51786 0.26327 0.48164 0.15293 0.49707 0.18864 -2.7513 5.1528 -2.0574 6.1930 -78.7078 -93.9038 -87.8207 -0.7726 -1.4821 5.9630 8.1030 -7.0930 -1.0099 -0.7726 -1.4821 5.9630 -47.6538 79.7015 -53.4352 -3.2838 14.4559 -27.5068 -9.4316 20.5961 -35.4512 -3.2049 -2174.8062 -1030.4542 -945.2957 125.7711 80.2057 -6.9473 295.6157 110.8367 235.2681 -512.9253 -442.2659 -361.9151 54.8261 59.4431 0.4338 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 0 198.11459999999994 AuxInfo=1/0/N:13,14,15,11,10,9,7,12,8,6,5,4,3,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1/rA:28OOO1N2N2NC3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s1s2s7;s7;s4s5;s5s9;s3s6s9;s10;s1;s2;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357515 0.000000 4.216096 4.726120 0.000000 3.418707 3.447148 4.825230 0.000000 4.974829 5.140687 4.157862 2.423810 0.000000 3.132010 2.802721 2.325949 4.459537 4.862294 0.000000 2.397728 2.502031 3.723829 1.372260 2.795463 3.125803 0.000000 1.422606 1.496710 4.458041 2.411373 4.310103 3.169884 1.524311 0.000000 3.036598 3.229448 2.413743 2.438866 2.456854 2.472403 1.422596 2.624403 0.000000 4.563205 4.638249 4.955310 1.367559 1.374372 5.126278 2.353673 3.689850 2.767055 0.000000 4.320961 4.537616 2.810747 2.751611 1.359493 3.667685 2.404272 3.859659 1.423640 2.324200 0.000000 3.244559 3.467829 1.273250 3.889135 3.777349 1.372883 2.659683 3.281182 1.518580 4.276717 2.485561 0.000000 5.802397 5.823100 6.418530 2.467945 2.461380 6.605351 3.727072 4.871104 4.272022 1.505254 3.696278 5.780122 0.000000 1.475046 2.942703 5.498023 4.595242 6.389313 4.167641 3.744101 2.427307 4.495437 5.839897 5.792383 4.565174 6.944814 0.000000 3.667353 1.471121 5.810113 3.659776 5.463984 3.937308 3.178296 2.480906 4.050241 4.779415 5.126606 4.542367 5.712335 4.120139 0.000000 2.120312 2.116846 5.505299 2.407022 4.692368 4.267655 2.148589 1.113020 3.491566 3.772935 4.539169 4.348788 4.670154 2.653508 2.565084 0.000000 5.066551 5.332717 2.456802 3.845859 2.102163 3.906528 3.402223 4.773175 2.171900 3.313782 1.094715 2.628533 4.561798 6.536495 5.987859 5.545307 0.000000 6.631772 6.373099 6.800650 3.235975 2.724659 7.031989 4.392528 5.608922 4.757086 2.154038 4.005481 6.211862 1.104082 7.819639 6.108556 5.472895 4.736575 0.000000 6.238911 6.609752 6.735492 3.164782 2.789027 7.206969 4.346991 5.503647 4.778404 2.151648 4.061291 6.249944 1.105328 7.374978 6.649013 5.310291 4.808886 1.772008 0.000000 5.785147 5.705725 7.065177 2.547166 3.379354 6.942876 3.916113 4.769896 4.769075 2.152534 4.474249 6.282618 1.099933 6.753520 5.439754 4.327219 5.435777 1.805687 1.797762 0.000000 2.133843 3.420066 6.336940 4.575894 6.604807 5.085024 4.031369 2.712861 5.028022 5.855702 6.222731 5.369759 6.766063 1.108722 4.315450 2.466618 7.070409 7.697771 7.163419 6.423447 0.000000 2.132379 2.642288 5.793188 5.099922 6.928669 4.078491 4.170312 2.730703 4.880014 6.388275 6.260182 4.786434 7.520930 1.104218 3.738400 3.001599 6.981369 8.311508 8.070327 7.297288 1.812058 0.000000 2.060247 3.878411 5.577864 5.354902 6.916935 4.515825 4.447727 3.324857 4.979891 6.501457 6.230683 4.846108 7.642140 1.099606 5.152297 3.650004 6.858581 8.551314 7.958864 7.528873 1.807089 1.809194 0.000000 4.133741 2.141102 5.652091 3.178998 4.744597 4.072837 2.930984 2.792785 3.716267 4.086485 4.552210 4.428846 4.952505 4.865772 1.106591 2.896677 5.420857 5.209115 5.956012 4.757947 5.039782 4.648331 5.873003 0.000000 4.399144 2.066387 6.236208 4.702823 6.324251 4.156850 4.115087 3.394806 4.778281 5.754951 5.875282 5.004482 6.704022 4.700071 1.100843 3.582973 6.631489 7.010267 7.669914 6.456762 5.002291 4.087924 5.678566 1.804823 0.000000 3.899936 2.130201 6.662351 3.838541 5.946983 4.858842 3.630332 2.737098 4.748475 5.045061 5.786824 5.390916 5.774361 4.087189 1.107607 2.356218 6.735636 6.252084 6.685200 5.300242 4.002071 3.749229 5.178909 1.804990 1.805957 0.000000 2.728372 1.825452 3.253083 4.122127 5.004046 1.032321 2.829120 2.515149 2.661397 4.997380 3.990653 2.106213 6.408540 3.626462 2.971377 3.545478 4.460283 6.865811 7.103669 6.590928 4.470343 3.390916 4.182031 3.262018 3.183792 3.879925 0.000000 3.815199 3.582109 2.536360 5.470216 5.746519 1.020130 4.127364 4.066534 3.394853 6.105941 4.482470 2.049111 7.594328 4.655034 4.718608 5.158960 4.536232 8.002127 8.166066 7.956716 5.667526 4.462967 4.834524 4.940277 4.764705 5.648829 1.783282 0.000000 0.7176560 0.4946875 0.3670956 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6310 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -739.464178952556 -739.467129156783 -0.002950204227 -739.401260894713 0.065868262070 -739.457877691980 -0.056616797267 -739.708031227302 -0.250153535321 -739.721120726452 -0.013089499151 -739.727914450554 -0.006793724101 -739.729379065230 -0.001464614676 -739.729454441842 -0.000075376612 -739.729485516465 -0.000031074623 -739.729492790648 -0.000007274183 -739.729493763537 -0.000000972889 -739.729508842079 -0.000015078542 -739.729509103314 -0.000000261235 -739.729509057128 0.000000046186 -739.729509149353 -0.000000092224 -739.729509155715 -0.000000006363 -739.729509156091 -0.000000000376 -739.729509156113 -0.000000000022 -739.729509156130 -0.000000000018 -739.729509156 20 7.370134566685e+02 -3.816597991540e+03 1.296274030057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08243048e+00 2.02724895e+00 -8.09436556e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009005204 -0.012439658 -0.006413325 -0.008311487 0.003985607 0.009645173 0.009015065 -0.067964818 0.013940084 0.008041332 0.001811606 -0.005565594 0.011586659 0.002374212 -0.007329169 0.002432454 0.005290507 -0.006940318 0.000335552 0.013872267 -0.021011453 0.001443491 -0.021819231 0.014071327 -0.002299655 -0.004584772 0.008907299 -0.009475076 -0.002921763 0.008662149 -0.002453017 -0.001585748 0.002040931 -0.017292235 0.057291891 0.001638954 0.009371256 0.005521969 -0.008078722 -0.002191735 -0.009947238 0.007215839 -0.002786870 0.005045247 0.009017737 0.006499841 0.001797493 -0.001100061 -0.002677214 0.003042242 -0.003636995 0.000860499 -0.001044504 0.002062555 0.000739784 -0.001888239 0.000625960 -0.003379488 -0.001119048 0.001695216 -0.003585043 0.001754397 -0.009505320 -0.005800468 0.004788468 0.000680451 -0.007774483 0.001069091 -0.003300948 0.006686067 0.004969558 -0.000910439 0.002060631 0.008410629 -0.000642005 -0.000620579 0.006228928 -0.007088602 0.002993736 0.006400459 -0.006127378 -0.002424219 -0.008339553 0.007446655 0.067964818 0.012029707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.744165230553 -739.744225202602 -0.000059972049 -739.744216683602 0.000008518999 -739.744226786939 -0.000010103337 -739.744022534858 0.000204252082 -739.744022432696 0.000000102162 -739.744022817032 -0.000000384337 -739.744022910489 -0.000000093456 -739.744022960228 -0.000000049739 -739.744022960577 -0.000000000349 -739.744022960761 -0.000000000184 -739.744022960776 -0.000000000015 -739.744022960765 0.000000000011 -739.744022961 13 7.364049863903e+02 -3.786701982696e+03 1.281689256396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.798556 -18.793274 -18.727282 -14.020117 -14.014592 -14.006412 -10.022417 -10.005497 -9.986294 -9.976267 -9.960306 -9.956060 -9.951738 -9.943882 -9.897101 -0.992802 -0.939755 -0.936643 -0.920308 -0.828794 -0.817461 -0.752735 -0.691488 -0.671594 -0.638743 -0.619044 -0.591555 -0.562535 -0.532991 -0.500739 -0.494409 -0.471851 -0.464644 -0.451952 -0.424898 -0.415097 -0.409319 -0.402338 -0.399048 -0.393802 -0.369248 -0.368313 -0.359456 -0.348962 -0.341027 -0.340354 -0.314793 -0.293250 -0.290632 -0.264478 -0.257362 -0.249078 -0.239669 -0.218486 -0.206458 -0.199317 -0.094768 -0.083143 -0.005701 0.024005 0.039908 0.070616 0.083647 0.088243 0.095025 0.100247 0.106581 0.121076 0.131014 0.139026 0.144156 0.151216 0.154463 0.162609 0.168360 0.172359 0.178995 0.180159 0.181373 0.193073 0.202853 0.217396 0.222033 0.233775 0.234771 0.251113 0.252799 0.258804 0.265198 0.273537 0.274693 0.296638 0.300376 0.307908 0.310059 0.322701 0.332063 0.344193 0.356979 0.363617 0.382313 0.390489 0.401232 0.416075 0.421885 0.432524 0.445943 0.462740 0.473976 0.493577 0.506451 0.510889 0.533557 0.539475 0.567086 0.582463 0.596264 0.646470 0.667407 0.675902 0.697058 0.703419 0.710857 0.743798 0.749691 0.775923 0.795806 0.830589 0.838287 0.857895 0.868605 0.889167 0.891826 0.920448 0.926900 0.962334 0.978469 0.985530 1.009121 1.017021 1.032616 1.042499 1.046950 1.064468 1.070174 1.088314 1.098414 1.124845 1.138996 1.190240 1.204254 1.218280 1.240030 1.308288 1.316311 1.368676 1.432391 1.464297 1.629087 1.704706 1.799088 22.337152 22.441485 22.497107 22.515142 22.540306 22.563885 22.605791 22.629791 22.704546 31.479305 31.505328 31.535770 41.485722 41.545962 41.567380 29.118020 29.116931 29.117800 22.044905 22.045386 22.044925 15.959282 15.957382 15.956312 15.953762 15.958741 15.953657 15.958336 15.952905 15.954986 2.379152 2.447418 2.647323 1.854921 2.091238 2.150684 1.716694 1.703922 1.563092 1.642291 1.689204 1.628084 1.708854 1.812974 1.395753 1.431780 1.598913 1.522946 1.490057 1.594738 1.293918 1.169309 1.198563 1.270196 1.291872 1.183659 1.399046 1.414496 1.319244 1.527075 1.979140 1.967019 1.703381 2.054452 1.870009 1.679347 2.165203 2.190661 2.050422 1.946015 2.366099 1.830442 1.725238 2.153124 1.978744 2.035289 1.903609 1.380204 1.385998 1.425895 1.685757 1.382297 1.533040 1.453666 1.380379 1.241431 1.254363 1.364685 1.300810 1.491155 1.441491 1.606723 1.831219 1.345720 1.942077 1.604779 1.595665 1.947782 1.395985 1.482364 1.347223 1.376673 1.512031 1.644452 1.442473 1.861914 1.927707 1.776495 2.132092 1.563631 1.562336 1.823528 1.768435 2.284790 1.746735 2.191223 1.762103 2.481274 2.203063 1.985854 1.720738 2.346363 2.254855 2.807789 2.231731 2.366237 2.034051 2.862847 2.338852 2.349634 3.205427 2.137008 2.302058 2.064502 2.231042 2.345032 2.170568 2.425607 2.384397 2.332123 2.601424 2.610744 2.806758 2.837537 3.016032 2.977382 2.748651 2.835565 2.898849 2.880170 2.615541 2.810628 2.747169 2.740227 2.673525 2.544125 2.725911 2.654960 2.633470 2.683886 2.604556 2.730590 2.794114 2.757286 3.178278 2.997161 2.847811 2.841280 2.942654 3.070358 3.518502 3.783595 4.045405 5.250970 5.185012 5.214043 57.412853 57.409595 57.390089 57.391030 57.397703 57.405760 57.392715 57.386720 57.393274 80.074130 80.071688 80.068606 105.845112 105.845577 105.844376 7.364049863903D+02 PT2270.300S 2018-04-18T04:16:50.000+02:00 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.264318 -0.292422 -0.227775 -0.086897 0.007198 -0.620184 0.170867 -0.128430 0.167154 -0.000917 -0.382100 0.120413 -0.759471 -0.508886 -0.511517 0.242683 0.281236 0.243155 0.246470 0.245920 0.212102 0.232417 0.244181 0.238155 0.232381 0.218869 0.365430 0.314286 0.00000 -14.00641 -10.02242 -10.00550 -9.98629 -9.97627 -9.96031 -9.95606 -9.95174 -9.94388 -9.89710 -0.99280 -0.93975 -0.93664 -0.92031 -0.82879 -0.81746 -0.75274 -0.69149 -0.67159 -0.63874 -0.61904 -0.59155 -0.56254 -0.53299 -0.50074 -0.49441 -0.47185 -0.46464 -0.45195 -0.42490 -0.41510 -0.40932 -0.40234 -0.39905 -0.39380 -0.36925 -0.36831 -0.35946 -0.34896 -0.34103 -0.34035 -0.31479 -0.29325 -0.29063 -0.26448 -0.25736 -0.24908 -0.23967 -0.21849 -0.20646 -0.19932 -0.09477 -0.08314 -0.00570 0.02401 0.03991 0.07062 0.08365 0.08824 0.09502 0.10025 0.10658 0.12108 0.13101 0.13903 0.14416 0.15122 0.15446 0.16261 0.16836 0.17236 0.17899 0.18016 0.18137 0.19307 0.20285 0.21740 0.22203 0.23378 0.23477 0.25111 0.25280 0.25880 0.26520 0.27354 0.27469 0.29664 0.30038 0.30791 0.31006 0.32270 0.33206 0.34419 0.35698 0.36362 0.38231 0.39049 0.40123 0.41607 0.42189 0.43252 0.44594 0.46274 0.47398 0.49358 0.50645 0.51089 0.53356 0.53947 0.56709 0.58246 0.59626 0.64647 0.66741 0.67590 0.69706 0.70342 0.71086 0.74380 0.74969 0.77592 0.79581 0.83059 0.83829 0.85789 0.86860 0.88917 0.89183 0.92045 0.92690 0.96233 0.97847 0.98553 1.00912 1.01702 1.03262 1.04250 1.04695 1.06447 1.07017 1.08831 1.09841 1.12485 1.13900 1.19024 1.20425 1.21828 1.24003 1.30829 1.31631 1.36868 1.43239 1.46430 1.62909 1.70471 1.79909 22.33715 22.44148 22.49711 22.51514 22.54031 22.56388 22.60579 22.62979 22.70455 31.47930 31.50533 31.53577 41.48572 41.54596 41.56738 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 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 -18.79856 -18.79327 -18.72728 -14.02012 -14.01459 -14.00641 -10.02242 -10.00550 -9.98629 -9.97627 -9.96031 -9.95606 -9.95174 -9.94388 -9.89710 -0.99280 -0.93975 -0.93664 -0.92031 -0.82879 -0.81746 -0.75274 -0.69149 -0.67159 -0.63874 -0.61904 -0.59155 -0.56254 -0.53299 -0.50074 -0.49441 -0.47185 -0.46464 -0.45195 -0.42490 -0.41510 -0.40932 -0.40234 -0.39905 -0.39380 -0.36925 -0.36831 -0.35946 -0.34896 -0.34103 -0.34035 -0.31479 -0.29325 -0.29063 -0.26448 -0.25736 -0.24908 -0.23967 -0.21849 -0.20646 -0.19932 -0.09477 -0.08314 -0.00570 0.02401 0.03991 0.07062 0.08365 0.08824 0.09502 0.10025 0.10658 0.12108 0.13101 0.13903 0.14416 0.15122 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85933 0.94690 0.91063 1.01094 1.11508 1.29075 0.21086 0.34479 0.42855 1.13240 0.85940 0.94069 0.91323 1.24621 0.97450 1.18724 0.46293 0.19803 0.40501 1.13252 0.85920 0.97222 0.86341 1.20918 1.03062 1.13475 0.43630 0.26744 0.37484 1.15979 0.83022 0.88986 0.75623 0.94685 0.93795 1.03675 -0.05826 0.30908 0.28105 1.15981 0.83024 0.89471 0.75093 1.14364 0.87870 0.89206 0.26688 0.16895 0.00571 1.15914 0.83122 0.82754 0.74716 1.02062 1.05336 1.06505 0.27638 0.30059 0.35046 1.17443 0.81383 0.76953 0.37587 0.89519 0.79716 0.86053 -0.10273 0.15574 0.06447 1.17457 0.81381 0.75280 0.64581 0.83381 0.77327 0.87389 0.04094 0.02820 0.18737 1.17435 0.81386 0.75682 0.45663 0.91769 0.81365 0.87366 -0.05183 0.11262 -0.00821 1.17451 0.81410 0.78609 0.34902 0.88346 0.78361 0.84740 0.12474 0.17090 0.08359 1.17446 0.81395 0.77411 0.53693 0.89610 0.80081 0.87003 0.15145 0.17921 0.17179 1.17453 0.81397 0.78904 0.26586 0.83162 0.82682 0.82670 0.10813 0.06868 0.15597 1.17418 0.81430 0.72737 0.70841 0.90985 0.92754 0.90517 0.18055 0.21308 0.18483 1.17437 0.81429 0.74973 0.67530 0.74105 0.97594 0.91267 0.08810 0.21094 0.16379 1.17436 0.81435 0.74819 0.67339 0.94943 0.71364 0.96799 0.19063 0.06630 0.20806 0.51122 0.25443 0.50850 0.19680 0.50463 0.25382 0.50380 0.25071 0.50793 0.24983 0.51214 0.27783 0.51100 0.25177 0.51292 0.24197 0.51210 0.25431 0.51238 0.25090 0.51199 0.26876 0.46768 0.14024 0.49022 0.18600 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.250210 -0.319634 -0.280496 -0.089527 0.008363 -0.631525 0.195995 -0.124478 0.140754 -0.017427 -0.368843 0.138681 -0.745262 -0.506183 -0.506339 0.234351 0.294708 0.241546 0.245487 0.242233 0.210035 0.237225 0.245118 0.233586 0.236723 0.219247 0.392085 0.323786 0.00000 -1.28358040e+00 2.09112598e+00 -9.51185360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2625 5.3151 -2.4177 6.6888 -79.2792 -92.5678 -89.4821 0.6791 -2.3838 8.1421 7.8305 -5.4581 -2.3724 0.6791 -2.3838 8.1421 -53.2772 74.9190 -69.0048 -11.3886 13.6430 -33.2858 -17.9071 29.5515 -41.5281 0.6810 -2170.6431 -932.5364 -1143.3969 164.2511 91.6877 46.2081 298.1296 69.4969 264.5844 -505.2041 -461.2127 -408.5354 59.6570 40.3276 29.2114 0 -739.744023 4.042E-9 7.462E-5 5.8218022,-4.057971,-1.7638312,0.5048854,-1.7722947,6.0534675 C01[X(C9H13N3O3)] -1.2835804 2.091126 -0.9511854 @ -0.000014947 -0.000123458 0.000037745 -0.000031342 -0.000117286 -0.000083163 0.000055032 -0.000029536 -0.000019159 0.000040065 -0.000007015 0.000078100 0.000046881 0.000000133 0.000026208 0.000071091 -0.000253460 0.000086097 0.000022166 -0.000134213 -0.000128179 0.000047682 0.000250002 0.000172136 0.000084942 -0.000032125 0.000007497 -0.000155900 0.000004514 -0.000042684 -0.000057605 -0.000026060 0.000016157 -0.000166062 0.000242030 0.000012238 0.000107181 0.000076297 -0.000107372 -0.000017059 0.000015023 0.000010395 0.000007917 0.000124708 0.000022165 -0.000028563 -0.000008294 -0.000029429 0.000012532 -0.000005716 -0.000005223 -0.000022261 -0.000000696 0.000013033 -0.000012138 -0.000002310 0.000031607 -0.000020276 -0.000010744 0.000020077 -0.000014867 0.000003211 0.000017071 0.000014390 -0.000016827 -0.000023510 0.000023913 0.000011197 -0.000000505 -0.000030452 -0.000015159 -0.000008836 0.000014071 -0.000046158 -0.000029412 0.000009645 -0.000030104 0.000026854 -0.000022119 0.000128458 -0.000075257 0.000036084 0.000003590 -0.000024647 198.11459999999994 AuxInfo=1/0/N:13,14,15,11,10,9,7,12,8,6,5,4,3,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1/rA:28OOO1N2N2NC3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s1s2s7;s7;s4s5;s5s9;s3s6s9;s10;s1;s2;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295778 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11459999999994 0 1 AuxInfo=1/0/N:13,14,15,11,10,9,7,12,8,6,5,4,3,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1/rA:28OOO1N2N2NC3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s1s2s7;s7;s4s5;s5s9;s3s6s9;s10;s1;s2;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25745.inp" -scrdir="/scratch/" chk=000295778-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 000295778 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000087 0.055691 0.014142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.633588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.8637479404 176 412 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:13,14,15,11,10,9,7,12,8,6,5,4,3,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1/rA:28OOO1N2N2NC3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s1s2s7;s7;s4s5;s5s9;s3s6s9;s10;s1;s2;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357516 0.000000 4.216095 4.726120 0.000000 3.418707 3.447148 4.825230 0.000000 4.974828 5.140687 4.157861 2.423809 0.000000 3.132009 2.802721 2.325948 4.459536 4.862293 0.000000 2.397727 2.502031 3.723829 1.372260 2.795463 3.125803 0.000000 1.422606 1.496710 4.458041 2.411373 4.310103 3.169884 1.524310 0.000000 3.036598 3.229448 2.413743 2.438866 2.456854 2.472402 1.422597 2.624403 0.000000 4.563205 4.638249 4.955310 1.367559 1.374371 5.126278 2.353673 3.689850 2.767055 0.000000 4.320960 4.537616 2.810747 2.751611 1.359493 3.667684 2.404272 3.859659 1.423640 2.324199 0.000000 3.244559 3.467830 1.273250 3.889136 3.777348 1.372882 2.659684 3.281183 1.518580 4.276717 2.485561 0.000000 5.802397 5.823100 6.418530 2.467945 2.461380 6.605351 3.727072 4.871104 4.272023 1.505254 3.696278 5.780122 0.000000 1.475046 2.942704 5.498023 4.595242 6.389313 4.167642 3.744101 2.427308 4.495437 5.839897 5.792383 4.565175 6.944815 0.000000 3.667353 1.471120 5.810113 3.659776 5.463983 3.937308 3.178295 2.480906 4.050240 4.779415 5.126606 4.542367 5.712336 4.120140 0.000000 2.120312 2.116847 5.505299 2.407022 4.692368 4.267656 2.148589 1.113020 3.491566 3.772936 4.539169 4.348789 4.670154 2.653508 2.565084 0.000000 5.066551 5.332717 2.456803 3.845859 2.102162 3.906527 3.402223 4.773175 2.171900 3.313781 1.094714 2.628533 4.561798 6.536495 5.987859 5.545307 0.000000 6.631773 6.373099 6.800650 3.235975 2.724659 7.031989 4.392529 5.608922 4.757087 2.154038 4.005481 6.211862 1.104082 7.819640 6.108556 5.472895 4.736574 0.000000 6.238911 6.609752 6.735493 3.164781 2.789028 7.206969 4.346991 5.503647 4.778405 2.151648 4.061291 6.249944 1.105328 7.374979 6.649013 5.310291 4.808886 1.772008 0.000000 5.785146 5.705725 7.065176 2.547166 3.379353 6.942875 3.916113 4.769895 4.769074 2.152533 4.474249 6.282618 1.099933 6.753520 5.439754 4.327219 5.435776 1.805687 1.797762 0.000000 2.133843 3.420066 6.336940 4.575894 6.604807 5.085024 4.031368 2.712861 5.028022 5.855702 6.222731 5.369759 6.766064 1.108721 4.315450 2.466618 7.070408 7.697772 7.163419 6.423447 0.000000 2.132379 2.642289 5.793188 5.099923 6.928669 4.078491 4.170312 2.730703 4.880013 6.388275 6.260182 4.786434 7.520931 1.104219 3.738400 3.001600 6.981369 8.311509 8.070327 7.297288 1.812058 0.000000 2.060247 3.878412 5.577864 5.354902 6.916935 4.515825 4.447727 3.324857 4.979891 6.501457 6.230683 4.846109 7.642141 1.099605 5.152297 3.650004 6.858581 8.551314 7.958864 7.528872 1.807089 1.809194 0.000000 4.133740 2.141101 5.652090 3.178998 4.744597 4.072837 2.930984 2.792784 3.716266 4.086485 4.552210 4.428846 4.952505 4.865772 1.106591 2.896676 5.420856 5.209115 5.956012 4.757947 5.039782 4.648330 5.873003 0.000000 4.399144 2.066386 6.236208 4.702823 6.324250 4.156850 4.115086 3.394806 4.778281 5.754951 5.875282 5.004482 6.704022 4.700071 1.100843 3.582974 6.631488 7.010267 7.669914 6.456762 5.002291 4.087924 5.678567 1.804823 0.000000 3.899936 2.130200 6.662350 3.838541 5.946982 4.858841 3.630331 2.737097 4.748474 5.045061 5.786823 5.390916 5.774361 4.087189 1.107607 2.356218 6.735636 6.252084 6.685200 5.300241 4.002071 3.749229 5.178909 1.804989 1.805957 0.000000 2.728372 1.825452 3.253083 4.122127 5.004046 1.032321 2.829120 2.515149 2.661397 4.997380 3.990653 2.106213 6.408540 3.626462 2.971377 3.545478 4.460283 6.865811 7.103670 6.590928 4.470343 3.390916 4.182032 3.262018 3.183792 3.879924 0.000000 3.815199 3.582109 2.536359 5.470216 5.746518 1.020130 4.127364 4.066534 3.394852 6.105940 4.482469 2.049111 7.594328 4.655034 4.718607 5.158960 4.536231 8.002127 8.166065 7.956715 5.667526 4.462967 4.834525 4.940276 4.764704 5.648829 1.783281 0.000000 C9H13N3O3 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 0 198.11459999999994 AuxInfo=1/0/N:13,14,15,11,10,9,7,12,8,6,5,4,3,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1/rA:28OOO1N2N2NC3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s1s2s7;s7;s4s5;s5s9;s3s6s9;s10;s1;s2;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7176560 0.4946875 0.3670956 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6310 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -739.483302793238 -739.451537064310 0.031765728927 -739.358798362945 0.092738701366 -739.464994344893 -0.106195981949 -739.710232927488 -0.245238582595 -739.733851088050 -0.023618160562 -739.742253081994 -0.008401993944 -739.743840781440 -0.001587699446 -739.743946796579 -0.000106015139 -739.743987240248 -0.000040443668 -739.743993440277 -0.000006200030 -739.743995241995 -0.000001801717 -739.744049365047 -0.000054123053 -739.744049534681 -0.000000169634 -739.744049497665 0.000000037016 -739.744049605186 -0.000000107521 -739.744049626289 -0.000000021103 -739.744049626587 -0.000000000299 -739.744049626650 -0.000000000063 -739.744049626639 0.000000000012 -739.744049627 20 7.364048450008e+02 -3.786701551442e+03 1.281688908875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094538. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.64D+02 7.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.40D+02 2.19D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 4.46D-01 5.61D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 2.55D-04 1.60D-03. 58 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.92D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 2.44D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 6.27D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.848 8.081 138.998 4.293 -1.595 90.418 275.511 4.343 277.478 16.184 -10.773 144.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.300S 2018-04-18T04:23:05.000+02:00 -18.79858 -18.79330 -18.72728 -14.02013 -14.01459 -14.00641 -10.02243 -10.00550 -9.98630 -9.97626 -9.96032 -9.95606 -9.95174 -9.94387 -9.89710 -0.99281 -0.93976 -0.93665 -0.92031 -0.82879 -0.81746 -0.75273 -0.69150 -0.67159 -0.63875 -0.61905 -0.59155 -0.56254 -0.53299 -0.50074 -0.49441 -0.47186 -0.46465 -0.45196 -0.42490 -0.41510 -0.40932 -0.40234 -0.39906 -0.39381 -0.36925 -0.36831 -0.35946 -0.34896 -0.34103 -0.34036 -0.31480 -0.29325 -0.29064 -0.26448 -0.25736 -0.24909 -0.23968 -0.21849 -0.20646 -0.19932 -0.09477 -0.08313 -0.00570 0.02398 0.03990 0.07061 0.08363 0.08823 0.09502 0.10023 0.10657 0.12107 0.13098 0.13901 0.14414 0.15120 0.15446 0.16260 0.16833 0.17236 0.17896 0.18017 0.18136 0.19305 0.20284 0.21738 0.22201 0.23370 0.23475 0.25110 0.25277 0.25879 0.26519 0.27352 0.27467 0.29660 0.30037 0.30790 0.31001 0.32264 0.33204 0.34421 0.35697 0.36363 0.38233 0.39047 0.40122 0.41605 0.42191 0.43256 0.44595 0.46270 0.47395 0.49356 0.50643 0.51091 0.53353 0.53945 0.56706 0.58246 0.59624 0.64648 0.66739 0.67591 0.69707 0.70342 0.71082 0.74380 0.74968 0.77592 0.79579 0.83058 0.83829 0.85790 0.86859 0.88916 0.89184 0.92045 0.92688 0.96230 0.97845 0.98552 1.00913 1.01701 1.03263 1.04249 1.04695 1.06446 1.07016 1.08832 1.09843 1.12483 1.13899 1.19021 1.20423 1.21825 1.24006 1.30829 1.31630 1.36866 1.43239 1.46427 1.62909 1.70470 1.79906 22.33715 22.44148 22.49709 22.51514 22.54030 22.56388 22.60579 22.62979 22.70455 31.47930 31.50533 31.53576 41.48570 41.54594 41.56738 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.250103 -0.319551 -0.280447 -0.089436 0.008385 -0.631486 0.195882 -0.124810 0.140882 -0.017560 -0.368741 0.138566 -0.745230 -0.506098 -0.506534 0.234387 0.294637 0.241556 0.245492 0.242230 0.210014 0.237217 0.245100 0.233621 0.236787 0.219299 0.392162 0.323777 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 O O O N N N C C C C C C C C C -0.250103 -0.319551 -0.280447 -0.089436 0.008385 0.084453 0.195882 0.109577 0.140882 -0.017560 -0.074104 0.138566 -0.015952 0.186233 0.183173 0.00000 1.20062785e+00 -2.20816223e+00 7.80060830e-01 1.58848034e+02 8.08110416e+00 1.38997800e+02 4.29275145e+00 -1.59541448e+00 9.04181524e+01 -11.7424 -7.1391 -0.0008 -0.0007 -0.0004 7.7764 41.3289 47.5962 63.8765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2920 47.5948 63.8680 73.2052 89.6825 96.2923 120.4209 142.4724 146.5714 204.8257 213.1248 248.5565 256.1270 269.1080 316.5948 342.2331 354.3814 398.9332 433.2972 495.7383 523.7013 573.7868 593.3564 637.1497 656.7787 698.4920 726.2973 794.8702 796.5508 807.3935 845.7705 898.9273 937.3260 965.8168 991.2548 1000.0860 1052.8335 1064.6090 1098.0932 1111.5899 1119.7351 1124.3403 1145.7239 1164.6187 1209.7068 1240.5256 1251.8883 1291.6342 1325.7083 1359.4778 1368.9086 1393.6974 1424.9617 1428.2969 1436.0467 1455.5327 1456.5821 1457.5266 1459.9218 1474.1511 1477.0169 1501.6076 1535.0931 1598.2065 1642.8142 2948.5536 2962.8641 2964.6522 2998.0721 3051.6435 3066.9668 3079.4993 3117.3805 3130.9517 3131.6043 3158.3152 3314.7240 3607.3903 3.6616 1.0568 3.4097 3.8435 3.8632 2.3512 3.2897 1.3890 1.2211 3.7801 4.7812 4.9501 4.5645 4.7064 4.4405 4.1752 5.2554 4.0281 3.1823 5.0439 4.2925 4.5252 1.5627 3.1735 7.8193 4.5697 5.8456 2.9183 5.2731 1.3338 6.4507 4.8960 4.2770 1.5402 9.1985 1.9813 1.6540 4.6270 3.3523 1.2841 1.3948 1.5842 1.3479 1.8250 3.9883 5.3809 2.1175 1.9202 1.1805 2.4101 2.5069 1.3548 2.5445 1.3361 1.1320 1.0674 1.0542 1.2477 1.0522 1.0561 1.0550 5.2714 6.1202 4.0972 1.3605 1.0849 1.0326 1.0352 1.0379 1.1038 1.0991 1.0961 1.1008 1.1002 1.1019 1.0932 1.0638 1.0903 0.0037 0.0014 0.0082 0.0121 0.0183 0.0128 0.0281 0.0166 0.0155 0.0934 0.1280 0.1802 0.1764 0.2008 0.2622 0.2881 0.3889 0.3777 0.3520 0.7303 0.6936 0.8778 0.3242 0.7591 1.9873 1.3136 1.8168 1.0864 1.9713 0.5123 2.7187 2.3310 2.2140 0.8465 5.3252 1.1675 1.0802 3.0898 2.3816 0.9348 1.0304 1.1799 1.0425 1.4584 3.4387 4.8789 1.9553 1.8875 1.2224 2.6244 2.7678 1.5505 3.0442 1.6059 1.3755 1.3324 1.3177 1.5617 1.3213 1.3522 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