Gaussian 09 GINC-KIMIK2033 CBGUSER 000282999 EM64L-G09RevD.01 30-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 234.09879999999987 0 1 AuxInfo=1/0/N:17,13,14,9,10,11,12,15,16,8,2,4,3,5,6,7,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OOOO1O1O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;;;s8s9;s1s10;s10s11;s9s12;s2s4s9;s3s5s10;s1;s13;s14;s17;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20772.inp" -scrdir="/scratch/" chk=000282999.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 000282999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 14 17 17 17 12 17 15 23 16 24 15 16 8 8 11 11 14 15 12 13 16 13 14 18 19 20 21 22 1.345 1.454 1.369 1.0009 1.3773 0.9992 1.2031 1.2111 1.2187 1.2188 1.4743 1.4198 1.3741 1.5065 1.4116 1.4119 1.4712 1.3945 1.4339 1.106 1.0957 1.1003 1.0924 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 16 6 6 7 11 11 14 12 12 13 8 8 9 1 1 10 10 10 11 9 9 12 2 2 4 3 3 5 1 1 1 20 20 21 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 23 24 7 11 11 14 15 15 13 16 16 9 13 13 10 14 14 11 18 18 12 19 19 4 9 9 5 10 10 20 21 22 21 22 22 122.6531 112.3458 112.2766 125.1966 117.1009 117.7022 119.999 121.7021 118.2908 118.151 125.6162 116.2097 121.5336 118.7275 119.7389 130.7943 109.0324 120.1552 121.5498 119.1564 119.2938 120.3485 121.9502 117.7008 122.2955 109.0814 128.452 118.9194 110.208 130.8455 109.9547 110.6848 100.9626 111.9279 111.333 111.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 23 23 24 24 6 6 7 7 14 14 15 15 11 11 15 15 11 11 14 14 13 13 16 16 12 12 16 16 12 12 13 13 8 8 9 9 1 1 10 10 1 1 1 1 1 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 17 17 17 15 15 16 16 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 10 14 20 21 22 4 9 5 10 9 13 9 13 8 13 8 13 12 19 12 19 2 4 2 4 1 14 1 14 11 18 11 18 3 5 3 5 10 18 10 18 9 19 9 19 -0.9741 177.4412 67.3153 -56.8618 -175.0039 8.074 -176.3081 -1.5453 176.7638 -178.3194 1.6671 1.8382 -178.1753 179.0674 -0.919 -1.986 178.0276 0.2421 -179.4943 -178.7402 1.5235 88.3922 -96.3385 -92.6438 82.6255 175.4007 -2.8666 -6.4198 175.3128 2.2179 -177.8528 -176.1325 3.7968 149.5295 -32.4272 -32.2596 145.7837 179.6744 -0.2548 -0.3388 179.732 -176.9233 2.824 1.6892 -178.5635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 35889 LenC2= 6066 LenP2D= 20530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.13D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00291 0.00691 0.01036 0.01277 0.01649 0.01682 0.01842 0.02028 0.02042 0.02056 0.02077 0.02094 0.02292 0.03351 0.04142 0.05537 0.05916 0.09797 0.10279 0.10745 0.15522 0.15835 0.15950 0.16014 0.16106 0.16287 0.16475 0.21364 0.23014 0.24006 0.24136 0.24773 0.24958 0.25001 0.25072 0.25171 0.25484 0.25748 0.26933 0.29960 0.31802 0.32993 0.33261 0.33680 0.33860 0.34186 0.34701 0.36127 0.38593 0.39045 0.40187 0.42702 0.43842 0.45453 0.47510 0.47811 0.48179 0.49554 0.50993 0.55324 0.81581 0.92193 0.95878 1.01641 1.03146 RFO step: Lambda=-5.26348429D-08. 1 2 0.00057307 0.00000025 0.00000040 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.60471 2.79630 2.63367 1.88106 2.64866 1.87992 2.35678 2.37264 2.43885 2.44344 2.78873 2.68943 2.64313 2.84694 2.71582 2.68280 2.81275 2.64538 2.69478 2.06417 2.06592 2.07743 2.08907 2.07861 2.15314 1.91752 1.90227 2.16964 2.06199 2.05108 2.06157 2.16653 2.05359 2.06240 2.16512 2.04702 2.10803 2.05880 2.11271 2.24125 1.96118 2.08051 2.11681 2.08510 2.08022 2.13021 2.10279 2.04916 2.16084 1.93506 2.18185 2.11682 1.95018 2.21462 1.92324 1.92834 1.81585 1.92109 1.94815 1.92503 -0.45614 2.66109 1.51336 -0.61338 -2.67927 0.15766 -3.09101 -0.03820 3.04721 -2.83546 0.39687 0.33764 -2.71321 -3.05128 -0.00325 0.15057 -3.08458 -0.01821 -3.10984 3.06707 -0.02456 1.02522 -2.22501 -2.05637 0.97659 3.04128 -0.07450 -0.24537 2.92203 0.05506 -3.13655 -2.95137 0.14021 2.82792 -0.37371 -0.45755 2.62400 3.03440 -0.05732 -0.01620 -3.10792 -3.06184 0.03125 0.05788 -3.13221 -0.00002 -0.00008 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00004 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00004 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00002 0.00007 0.00001 -0.00005 0.00006 -0.00007 0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00011 0.00006 0.00003 -0.00078 -0.00073 0.00048 0.00062 0.00056 0.00025 0.00004 0.00007 0.00014 -0.00073 -0.00088 -0.00071 -0.00086 -0.00021 -0.00005 -0.00037 -0.00021 0.00003 0.00000 0.00018 0.00014 0.00108 0.00087 0.00093 0.00072 0.00010 0.00005 0.00023 0.00018 -0.00007 -0.00006 -0.00019 -0.00017 0.00106 0.00113 0.00118 0.00125 0.00023 0.00021 0.00007 0.00006 -0.00008 -0.00004 -0.00003 0.00000 -0.00002 -0.00020 -0.00007 -0.00001 -0.00009 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00012 0.00001 0.00004 -0.00003 0.00003 0.00000 0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00003 0.00004 -0.00002 0.00014 0.00011 0.00015 0.00007 -0.00010 0.00002 -0.00002 0.00010 -0.00007 0.00000 -0.00002 0.00002 0.00013 -0.00016 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00000 0.00002 -0.00005 0.00003 0.00010 0.00009 0.00009 -0.00019 -0.00003 -0.00004 0.00031 0.00013 -0.00060 -0.00049 -0.00053 -0.00018 0.00014 0.00014 0.00015 -0.00016 -0.00017 -0.00005 -0.00006 0.00006 0.00006 0.00000 -0.00001 -0.00013 -0.00016 -0.00006 -0.00009 -0.00056 -0.00023 -0.00063 -0.00030 -0.00013 0.00006 -0.00012 0.00006 -0.00013 -0.00003 -0.00014 -0.00003 -0.00017 -0.00016 -0.00016 -0.00015 0.00008 -0.00002 0.00008 -0.00003 0.00023 0.00026 0.00008 0.00010 -0.00001 -0.00024 -0.00008 0.00000 -0.00011 0.00000 0.00003 -0.00001 0.00005 0.00004 0.00012 -0.00003 0.00005 -0.00001 0.00006 -0.00007 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00004 -0.00002 0.00016 0.00006 0.00014 0.00004 -0.00007 0.00003 -0.00007 0.00008 0.00000 0.00001 -0.00007 0.00008 0.00006 -0.00015 0.00010 -0.00003 0.00002 0.00002 -0.00005 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00005 0.00010 0.00010 0.00011 -0.00030 0.00003 -0.00001 -0.00048 -0.00060 -0.00012 0.00013 0.00003 0.00006 0.00018 0.00022 0.00029 -0.00089 -0.00105 -0.00076 -0.00092 -0.00015 0.00000 -0.00037 -0.00022 -0.00010 -0.00016 0.00011 0.00005 0.00052 0.00065 0.00030 0.00043 -0.00002 0.00010 0.00011 0.00024 -0.00020 -0.00009 -0.00032 -0.00020 0.00089 0.00097 0.00102 0.00110 0.00031 0.00019 0.00015 0.00003 0.00015 0.00021 0.00004 0.00010 2.60470 2.79606 2.63359 1.88106 2.64855 1.87992 2.35681 2.37263 2.43889 2.44348 2.78885 2.68940 2.64319 2.84693 2.71588 2.68273 2.81280 2.64536 2.69475 2.06417 2.06592 2.07746 2.08910 2.07860 2.15329 1.91759 1.90240 2.16968 2.06192 2.05111 2.06151 2.16661 2.05359 2.06240 2.16505 2.04710 2.10809 2.05865 2.11281 2.24121 1.96120 2.08053 2.11676 2.08514 2.08023 2.13020 2.10279 2.04917 2.16086 1.93507 2.18182 2.11683 1.95013 2.21466 1.92334 1.92844 1.81596 1.92079 1.94819 1.92501 -0.45661 2.66049 1.51324 -0.61325 -2.67924 0.15772 -3.09083 -0.03798 3.04750 -2.83635 0.39582 0.33688 -2.71413 -3.05143 -0.00324 0.15020 -3.08480 -0.01831 -3.11000 3.06718 -0.02451 1.02574 -2.22436 -2.05607 0.97701 3.04125 -0.07440 -0.24526 2.92228 0.05485 -3.13663 -2.95169 0.14001 2.82881 -0.37274 -0.45653 2.62511 3.03471 -0.05713 -0.01605 -3.10788 -3.06168 0.03146 0.05793 -3.13211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.002738 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.150411e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 14 17 17 17 12 17 15 23 16 24 15 16 8 8 11 11 14 15 12 13 16 13 14 18 19 20 21 22 1.3784 1.4797 1.3937 0.9954 1.4016 0.9948 1.2472 1.2555 1.2906 1.293 1.4757 1.4232 1.3987 1.5065 1.4371 1.4197 1.4884 1.3999 1.426 1.0923 1.0932 1.0993 1.1055 1.1 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 15 16 6 6 7 11 11 14 12 12 13 8 8 9 1 1 10 10 10 11 9 9 12 2 2 4 3 3 5 1 1 1 20 20 21 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 23 24 7 11 11 14 15 15 13 16 16 9 13 13 10 14 14 11 18 18 12 19 19 4 9 9 5 10 10 20 21 22 21 22 22 123.3657 109.866 108.992 124.3112 118.1435 117.5184 118.1193 124.1329 117.662 118.1666 124.0521 117.2857 120.7812 117.9605 121.0492 128.4141 112.3673 119.2045 121.284 119.4673 119.1876 122.0519 120.4813 117.408 123.8068 110.8706 125.0109 121.2848 111.7373 126.8881 110.1938 110.4856 104.0406 110.0702 111.621 110.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 23 23 24 24 6 6 7 7 14 14 15 15 11 11 15 15 11 11 14 14 13 13 16 16 12 12 16 16 12 12 13 13 8 8 9 9 1 1 10 1 1 1 1 1 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 17 17 17 15 15 16 16 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 10 14 20 21 22 4 9 5 10 9 13 9 13 8 13 8 13 12 19 12 19 2 4 2 4 1 14 1 14 11 18 11 18 3 5 3 5 10 18 10 18 9 19 9 -26.1348 152.4693 86.7091 -35.144 -153.5109 9.0331 -177.1018 -2.1887 174.5921 -162.46 22.7391 19.3455 -155.4554 -174.8254 -0.1861 8.6272 -176.7335 -1.0434 -178.1808 175.7302 -1.4072 58.7406 -127.4837 -117.8214 55.9543 174.2523 -4.2688 -14.0587 167.4202 3.1545 -179.7109 -169.1011 8.0335 162.0281 -21.4119 -26.2156 150.3444 173.8583 -3.2842 -0.928 -178.0704 -175.4304 1.7906 3.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.09879999999987 AuxInfo=1/0/N:17,13,14,9,10,11,12,15,16,8,2,4,3,5,6,7,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OOOO1O1O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;;;s8s9;s1s10;s10s11;s9s12;s2s4s9;s3s5s10;s1;s13;s14;s17;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.289871 0.000000 4.364185 6.867089 0.000000 5.407438 2.254277 7.259159 0.000000 3.298344 7.381415 2.230919 7.365903 0.000000 6.281480 4.597367 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85938 0.94547 0.88050 1.03379 1.15804 1.26837 0.16570 0.33201 0.44651 1.13233 0.85941 0.95314 0.87392 1.05913 1.25031 1.15203 0.27707 0.49119 0.35422 1.13230 0.85945 0.94888 0.88318 1.15718 1.07855 1.23094 0.37704 0.29042 0.46917 1.13247 0.85918 0.97724 0.83746 1.21195 1.04182 1.15088 0.35414 0.33871 0.26829 1.13244 0.85922 0.96989 0.84994 1.11306 1.23398 1.06992 0.23242 0.40851 0.35495 1.13259 0.85893 0.98199 0.90684 1.34090 0.95676 1.05423 0.40814 0.18508 0.35335 1.13259 0.85892 0.98168 0.91716 0.98136 1.31865 1.05215 0.18983 0.38345 0.35060 1.15947 0.83052 0.89967 0.55606 1.00117 0.99889 0.99021 0.12415 0.10993 0.28792 1.17431 0.81382 0.76286 0.37553 0.92437 0.92246 0.77726 -0.06331 -0.22442 0.19035 1.17419 0.81397 0.74536 0.41134 0.90017 0.90487 0.86179 -0.07885 -0.19802 0.25626 1.17428 0.81383 0.75608 0.41147 0.86688 0.86505 0.87715 -0.07973 -0.10122 0.22712 1.17443 0.81377 0.78023 0.32075 0.88626 0.87305 0.78213 -0.00809 0.01930 0.17398 1.17438 0.81387 0.75468 0.61679 0.91088 0.97974 0.72054 0.10926 0.17902 0.18697 1.17431 0.81397 0.74992 0.58978 0.89342 0.95933 0.78869 0.09907 0.19867 0.22607 1.17452 0.81377 0.80589 0.23492 0.89083 0.76588 0.82521 0.16348 0.19503 0.07764 1.17451 0.81382 0.80338 0.20737 0.92730 0.80425 0.76282 0.14509 0.11716 0.14259 1.17434 0.81421 0.75471 0.69725 0.66683 0.99604 0.98309 0.04813 0.19808 0.19314 0.49538 0.18585 0.50642 0.20772 0.50499 0.21297 0.51745 0.25497 0.51419 0.25120 0.46642 0.14220 0.46652 0.14046 4.6109 -2.0007 -2.4889 5.6087 -91.4217 -95.0507 -99.8559 9.0135 1.5502 3.3049 4.0211 0.3921 -4.4132 9.0135 1.5502 3.3049 16.3944 1.6256 26.1365 47.5789 -16.7508 -50.2860 15.6568 16.3495 -0.5807 -14.8005 -3226.6528 -1484.9423 -250.7262 208.4949 184.0008 146.0720 5.1215 151.4067 8.4953 -675.9405 -621.4624 -294.1344 36.8484 49.9237 -12.7066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.09879999999987 AuxInfo=1/0/N:17,13,14,9,10,11,12,15,16,8,2,4,3,5,6,7,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OOOO1O1O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;;;s8s9;s1s10;s10s11;s9s12;s2s4s9;s3s5s10;s1;s13;s14;s17;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639163 0.000000 4.446619 6.964152 0.000000 5.252016 2.330646 7.415913 0.000000 3.141861 7.447812 2.317026 7.287446 0.000000 6.402751 4.171188 4.730347 5.276948 6.255524 0.000000 6.341126 2.814022 6.164148 3.403186 7.034153 2.284464 0.000000 5.666675 3.136400 4.954675 3.995352 6.036908 1.290582 1.293013 0.000000 3.646069 2.389147 5.033897 2.445609 5.185749 3.654500 2.830616 2.520493 0.000000 2.535129 5.035798 2.392749 5.193239 2.456704 4.199709 4.781091 3.784048 2.871203 0.000000 4.192440 3.056230 4.119344 3.608318 4.830516 2.374881 2.369158 1.475730 1.423187 2.457465 0.000000 1.378352 4.640411 3.737767 4.459599 3.079441 5.034208 5.030936 4.299572 2.471195 1.437150 2.826688 0.000000 3.769105 4.347059 2.721468 4.822688 3.629238 2.782181 3.587965 2.464673 2.457691 1.419677 1.399873 2.450932 0.000000 2.330093 3.430967 4.854975 3.066955 4.446603 4.789127 4.203657 3.781076 1.398685 2.469583 2.420362 1.426016 2.804632 0.000000 4.802023 1.393679 6.510463 1.247154 6.661204 4.270357 2.700972 3.029732 1.506538 4.375581 2.588682 3.822058 3.863032 2.486465 0.000000 3.143493 6.503891 1.401611 6.625156 1.255549 5.069421 6.009475 4.928670 4.345037 1.488443 3.780482 2.583882 2.483618 3.855656 5.850915 0.000000 1.479737 6.830102 4.321184 6.684102 2.834120 7.217487 7.513095 6.680082 4.914264 3.132841 5.225001 2.516537 4.502790 3.692707 6.139899 3.132778 0.000000 4.688977 5.085270 2.340334 5.721776 3.867944 2.447008 3.882237 2.648462 3.439614 2.175849 2.155036 3.444516 1.092311 3.896478 4.740845 2.670046 5.226617 0.000000 2.472802 3.659139 5.828650 2.913490 5.140479 5.766794 4.904566 4.682024 2.168589 3.445275 3.422358 2.159620 3.897269 1.093238 2.681633 4.729818 3.877738 4.989339 0.000000 2.126317 7.585836 4.102019 7.297334 2.182518 7.531484 7.936189 7.067007 5.488056 3.337839 5.647480 3.017208 4.756035 4.318874 6.797065 2.898619 1.099330 5.348389 4.592938 0.000000 2.134645 6.700985 3.863283 6.931101 2.942481 6.843837 7.401878 6.454294 4.940411 2.988665 5.060625 2.708691 4.244556 3.901504 6.209362 2.937841 1.105486 4.858699 4.252299 1.806858 0.000000 2.046774 7.283864 5.402226 7.058765 3.863028 8.133780 8.272853 7.521762 5.550125 4.145849 6.054149 3.306978 5.474025 4.239901 6.615847 4.232632 1.099955 6.255348 4.152976 1.819213 1.809854 0.000000 6.470633 0.995412 7.945805 2.432866 8.394007 4.882469 3.264785 3.867827 3.261464 6.000280 3.972774 5.538315 5.303344 4.251561 1.968767 7.474477 7.700184 6.015826 4.313704 8.473643 7.613385 8.087426 0.000000 5.040811 7.952110 0.994811 8.324874 2.381345 5.582114 7.070475 5.873104 5.974523 3.250984 5.078209 4.513123 3.680204 5.716810 7.460939 1.965121 4.708363 3.236690 6.648803 4.287460 4.290491 5.762664 8.932288 0.000000 0.7324837 0.3243702 0.2378465 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 35889 LenC2= 6054 LenP2D= 20413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.28D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -926.824285973194 -926.281800969095 0.542485004099 -926.775251994790 -0.493451025695 -924.747014723647 2.028237271143 -927.182176902558 -2.435162178911 -927.184471212706 -0.002294310148 -927.260804221368 -0.076333008662 -927.267275048410 -0.006470827042 -927.274624822470 -0.007349774060 -927.274910119040 -0.000285296570 -927.274943839088 -0.000033720048 -927.274949592511 -0.000005753423 -927.275040202725 -0.000090610214 -927.275039828517 0.000000374208 -927.275040298097 -0.000000469580 -927.275040430067 -0.000000131970 -927.275040494787 -0.000000064720 -927.275040502269 -0.000000007482 -927.275040503237 -0.000000000967 -927.275040503295 -0.000000000059 -927.275040503278 0.000000000018 -927.275040503 21 9.246241930104e+02 -4.608507354123e+03 1.539876902481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81408209e+00 -7.87122845e-01 -9.79211782e-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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009729341 -0.011207195 -0.000134860 -0.011227838 -0.001856323 -0.027518896 -0.005316444 0.026742162 -0.015973704 -0.022385882 -0.018704039 0.063502064 0.055408644 -0.025993797 0.032714032 0.024895759 0.094624588 -0.006401680 -0.092171355 -0.035031998 0.012403746 0.057655040 -0.048231665 -0.004611317 -0.019163009 0.007528284 0.005837780 -0.002636519 0.003649703 0.000226411 0.013934813 -0.008960323 -0.001738380 -0.026129953 -0.009920975 0.005716635 -0.003630713 0.014614033 -0.000868819 0.011783078 0.000918695 -0.000238783 0.020134018 0.015873297 -0.041949594 -0.031981822 0.023063457 -0.018986135 0.007010854 -0.019282736 0.004995001 -0.002373614 -0.009158003 0.000399582 0.001080275 0.002437978 -0.000567832 0.002509508 -0.000578466 -0.004530640 0.003824043 0.002856159 -0.004790527 0.006861620 0.001027711 -0.002911833 0.005859159 0.001314669 0.002607056 -0.003669001 -0.005725216 0.002820693 0.094624588 0.024722593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -927.304233321087 -927.304419433237 -0.000186112150 -927.304418752592 0.000000680645 -927.304418048994 0.000000703598 -927.304419688276 -0.000001639282 -927.304370888492 0.000048799785 -927.304366921259 0.000003967233 -927.304371076258 -0.000004154999 -927.304371162006 -0.000000085748 -927.304371238000 -0.000000075993 -927.304371242688 -0.000000004689 -927.304371242970 -0.000000000281 -927.304371242974 -0.000000000005 -927.304371242979 -0.000000000004 -927.304371243 14 9.234079510012e+02 -4.571818108842e+03 1.522341988757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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0.24415 0.46986 0.13607 0.47007 0.13594 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 O O O O O O O N C C C C C C C C C H H H H H H H -0.242076 -0.401463 -0.426638 -0.205841 -0.245163 -0.196129 -0.189540 0.021479 0.294258 0.188149 0.289853 0.208775 -0.445667 -0.499153 0.093553 0.116287 -0.522212 0.324434 0.293929 0.289670 0.222065 0.243368 0.394075 0.393989 0.00000 1.78638688e+00 -7.03491607e-01 -1.12640951e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5405 -1.7881 -2.8630 5.6578 -90.0034 -97.0232 -101.0334 9.1420 -0.8100 8.2561 6.0166 -1.0032 -5.0134 9.1420 -0.8100 8.2561 13.0743 12.8690 21.9307 59.8190 -13.3075 -53.1093 12.1525 11.6884 -1.2698 -10.5496 -3160.9939 -1531.0036 -255.8736 215.0933 108.5407 115.2434 101.1922 93.8385 60.1128 -724.7000 -649.1895 -311.9161 84.7258 28.8065 -13.1987 0 -927.3043712 8.559E-9 2.947E-5 4.4732079,-0.7458562,-3.7273516,6.7968454,-0.6022056,6.1381976 C01 [X(C9H7N1O7)] 1.7863869 -0.7034916 -1.1264095 @ 0.000072311 0.000030228 -0.000055969 0.000017907 0.000000282 0.000042207 -0.000003350 -0.000046598 0.000031011 -0.000008105 -0.000016682 0.000025707 -0.000001302 -0.000005726 -0.000014300 0.000025676 0.000032970 -0.000004674 -0.000012005 -0.000015361 0.000013150 -0.000041611 0.000002535 -0.000020876 -0.000043538 0.000030726 -0.000004136 -0.000038075 0.000035752 -0.000012112 0.000057989 -0.000066975 0.000010031 -0.000009932 -0.000026860 0.000030290 0.000001980 0.000008457 -0.000002300 0.000026291 -0.000015312 -0.000011903 0.000010790 0.000008604 -0.000055067 0.000017220 0.000030255 -0.000008258 -0.000106779 -0.000054438 0.000068156 -0.000001726 0.000004281 0.000001823 -0.000001509 -0.000001093 0.000005637 0.000017494 0.000022977 -0.000012385 0.000015980 0.000018799 -0.000009915 0.000006547 0.000012506 -0.000003038 -0.000002115 0.000000221 -0.000003191 -0.000000138 0.000010453 -0.000009891 234.09879999999987 AuxInfo=1/0/N:17,13,14,9,10,11,12,15,16,8,2,4,3,5,6,7,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OOOO1O1O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;;;s8s9;s1s10;s10s11;s9s12;s2s4s9;s3s5s10;s1;s13;s14;s17;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282999 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H7NO7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.09879999999987 0 1 AuxInfo=1/0/N:17,13,14,9,10,11,12,15,16,8,2,4,3,5,6,7,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OOOO1O1O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;;;s8s9;s1s10;s10s11;s9s12;s2s4s9;s3s5s10;s1;s13;s14;s17;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21756.inp" -scrdir="/scratch/" chk=000282999-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 000282999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000100 0.000036 0.029116 0.009440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.7637998618 184 436 184 62 62 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 24 24 24 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 0 234.09879999999987 AuxInfo=1/0/N:17,13,14,9,10,11,12,15,16,8,2,4,3,5,6,7,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OOOO1O1O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;;;s8s9;s1s10;s10s11;s9s12;s2s4s9;s3s5s10;s1;s13;s14;s17;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639163 0.000000 4.446619 6.964152 0.000000 5.252016 2.330646 7.415913 0.000000 3.141861 7.447813 2.317026 7.287446 0.000000 6.402751 4.171188 4.730347 5.276948 6.255524 0.000000 6.341125 2.814023 6.164148 3.403186 7.034153 2.284464 0.000000 5.666675 3.136401 4.954675 3.995351 6.036908 1.290582 1.293013 0.000000 3.646069 2.389147 5.033897 2.445609 5.185749 3.654500 2.830615 2.520493 0.000000 2.535129 5.035798 2.392749 5.193239 2.456704 4.199709 4.781091 3.784048 2.871203 0.000000 4.192440 3.056230 4.119344 3.608318 4.830516 2.374881 2.369158 1.475730 1.423187 2.457465 0.000000 1.378352 4.640410 3.737768 4.459598 3.079441 5.034209 5.030936 4.299571 2.471194 1.437150 2.826688 0.000000 3.769105 4.347059 2.721468 4.822688 3.629239 2.782181 3.587965 2.464672 2.457690 1.419678 1.399873 2.450932 0.000000 2.330092 3.430968 4.854976 3.066955 4.446603 4.789127 4.203658 3.781077 1.398686 2.469583 2.420363 1.426015 2.804633 0.000000 4.802022 1.393679 6.510464 1.247154 6.661204 4.270357 2.700972 3.029732 1.506538 4.375581 2.588682 3.822058 3.863032 2.486465 0.000000 3.143493 6.503892 1.401611 6.625157 1.255549 5.069422 6.009475 4.928670 4.345037 1.488444 3.780482 2.583883 2.483619 3.855657 5.850916 0.000000 1.479737 6.830103 4.321184 6.684101 2.834120 7.217487 7.513095 6.680082 4.914264 3.132841 5.225001 2.516537 4.502791 3.692707 6.139899 3.132779 0.000000 4.688977 5.085270 2.340334 5.721776 3.867944 2.447009 3.882237 2.648463 3.439614 2.175848 2.155036 3.444516 1.092311 3.896479 4.740845 2.670046 5.226617 0.000000 2.472801 3.659139 5.828650 2.913490 5.140479 5.766795 4.904566 4.682024 2.168589 3.445275 3.422359 2.159619 3.897269 1.093237 2.681633 4.729819 3.877738 4.989338 0.000000 2.126317 7.585836 4.102020 7.297334 2.182518 7.531484 7.936189 7.067007 5.488056 3.337839 5.647481 3.017209 4.756035 4.318874 6.797066 2.898620 1.099330 5.348389 4.592938 0.000000 2.134644 6.700985 3.863283 6.931101 2.942481 6.843837 7.401878 6.454294 4.940410 2.988665 5.060626 2.708691 4.244557 3.901503 6.209362 2.937841 1.105486 4.858699 4.252298 1.806858 0.000000 2.046775 7.283864 5.402226 7.058765 3.863029 8.133780 8.272853 7.521762 5.550125 4.145849 6.054149 3.306979 5.474026 4.239900 6.615847 4.232633 1.099955 6.255348 4.152976 1.819213 1.809854 0.000000 6.470632 0.995412 7.945805 2.432865 8.394007 4.882469 3.264785 3.867827 3.261464 6.000279 3.972774 5.538314 5.303344 4.251561 1.968767 7.474478 7.700184 6.015826 4.313703 8.473643 7.613385 8.087426 0.000000 5.040811 7.952111 0.994811 8.324874 2.381345 5.582114 7.070475 5.873104 5.974523 3.250984 5.078210 4.513123 3.680204 5.716811 7.460939 1.965120 4.708363 3.236690 6.648803 4.287460 4.290491 5.762664 8.932288 0.000000 C9H7NO7 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 0 234.09879999999987 AuxInfo=1/0/N:17,13,14,9,10,11,12,15,16,8,2,4,3,5,6,7,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OOOO1O1O1O1NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6s7;;;s8s9;s1s10;s10s11;s9s12;s2s4s9;s3s5s10;s1;s13;s14;s17;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7324837 0.3243702 0.2378465 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= 35889 LenC2= 6054 LenP2D= 20413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.28D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -926.825702018128 -926.856167498601 -0.030465480473 -924.748317488158 2.107850010443 -926.845038481327 -2.096720993168 -926.568808937011 0.276229544315 -927.288428129772 -0.719619192761 -927.295240088314 -0.006811958543 -927.302314397400 -0.007074309086 -927.304213074002 -0.001898676602 -927.304297684360 -0.000084610358 -927.304386876002 -0.000089191642 -927.304393803538 -0.000006927536 -927.304395928576 -0.000002125038 -927.304374574766 0.000021353810 -927.304374320396 0.000000254370 -927.304374613251 -0.000000292855 -927.304374726289 -0.000000113038 -927.304374835235 -0.000000108947 -927.304374856775 -0.000000021540 -927.304374857142 -0.000000000367 -927.304374857234 -0.000000000093 -927.304374857227 0.000000000007 -927.304374857243 -0.000000000015 -927.304374857 23 9.234079875263e+02 -4.571818086699e+03 1.522341924454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021791. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.01D-14 1.33D-09 XBig12= 6.27D+02 1.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.01D-14 1.33D-09 XBig12= 4.93D+02 6.69D+00. 72 vectors produced by pass 2 Test12= 1.01D-14 1.33D-09 XBig12= 1.50D+00 8.90D-02. 72 vectors produced by pass 3 Test12= 1.01D-14 1.33D-09 XBig12= 1.52D-03 2.92D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.33D-09 XBig12= 5.53D-07 5.92D-05. 21 vectors produced by pass 5 Test12= 1.01D-14 1.33D-09 XBig12= 6.32D-11 7.16D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.33D-09 XBig12= 9.24D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.16D-15 Solved reduced A of dimension 378 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.795 8.134 153.727 -2.048 8.959 70.514 420.493 27.592 369.693 -13.760 61.612 142.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1272.500S 2018-03-30T18:15:40.000+02:00 -18.83689 -18.83548 -18.82641 -18.81044 -18.80894 -18.79526 -18.78686 -14.22087 -10.07124 -10.06413 -10.02728 -9.99532 -9.97980 -9.97515 -9.97080 -9.96307 -9.95489 -1.11915 -1.04550 -1.03550 -1.01209 -0.96400 -0.96390 -0.95707 -0.84501 -0.76961 -0.75542 -0.70091 -0.66056 -0.64110 -0.61130 -0.58572 -0.55077 -0.52089 -0.50097 -0.49502 -0.48812 -0.47481 -0.45474 -0.44796 -0.43989 -0.43228 -0.43011 -0.42809 -0.41817 -0.41225 -0.39491 -0.38667 -0.37324 -0.36594 -0.35182 -0.33138 -0.31055 -0.29805 -0.29494 -0.28630 -0.27310 -0.26853 -0.26140 -0.25402 -0.24994 -0.24002 -0.14669 -0.12448 -0.07237 -0.07065 -0.02915 0.00689 0.01767 0.02772 0.04854 0.06285 0.07866 0.09643 0.11424 0.12480 0.13310 0.13713 0.14563 0.15114 0.16149 0.17735 0.18768 0.19300 0.20035 0.20611 0.21855 0.23599 0.23624 0.24405 0.25453 0.26835 0.27507 0.28726 0.29941 0.30934 0.31273 0.32009 0.32413 0.34060 0.36057 0.36215 0.37064 0.38560 0.39522 0.40245 0.40605 0.41464 0.42429 0.43979 0.45085 0.47407 0.47888 0.49661 0.50890 0.54273 0.55685 0.56034 0.57955 0.58763 0.59444 0.59822 0.61427 0.62078 0.64655 0.64925 0.67705 0.69815 0.70348 0.71597 0.72965 0.75322 0.76456 0.78723 0.79701 0.80410 0.81634 0.83016 0.84854 0.85837 0.87051 0.87256 0.90628 0.90923 0.92980 0.98878 0.99951 1.00453 1.02835 1.03863 1.04899 1.07809 1.08592 1.11869 1.13322 1.14870 1.19026 1.30232 1.34186 1.38704 1.54108 1.55024 1.58329 1.67984 1.69096 1.73420 1.74647 22.20608 22.43734 22.47339 22.49189 22.53205 22.57612 22.64528 22.67009 22.74173 31.33217 41.42317 41.43200 41.44612 41.51391 41.51543 41.52185 41.54481 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 O O O O O O O N C C C C C C C C C H H H H H H H -0.242103 -0.401450 -0.426645 -0.205838 -0.245169 -0.196142 -0.189530 0.021490 0.294240 0.187935 0.289881 0.208852 -0.445537 -0.499141 0.093532 0.116350 -0.522172 0.324424 0.293922 0.289655 0.222047 0.243355 0.394069 0.393975 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 17 O O O O O O O N C C C C C C C C C -0.242103 -0.007381 -0.032669 -0.205838 -0.245169 -0.196142 -0.189530 0.021490 0.294240 0.187935 0.289881 0.208852 -0.121113 -0.205219 0.093532 0.116350 0.232884 0.00000 -1.85859407e+00 -5.67418324e-01 1.08556680e+00 2.04795424e+02 8.13402414e+00 1.53726621e+02 -2.04825388e+00 8.95913448e+00 7.05139721e+01 -7.5556 -4.9349 -0.0003 0.0006 0.0006 3.7617 29.7637 45.1378 61.2414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7185 45.1345 61.2370 88.7739 100.1044 127.3379 146.3673 168.5821 175.9055 187.4260 226.9532 260.6175 279.4177 320.1410 329.6629 360.5932 368.4462 431.9913 461.9337 501.3152 533.7550 584.3110 588.9694 603.5082 632.4735 639.4640 668.6400 693.9686 708.7219 728.6741 752.6468 769.8767 773.9099 906.6693 913.8631 959.8820 984.8300 1010.1348 1073.1745 1111.5361 1133.2079 1147.2373 1160.2470 1215.7349 1232.0280 1254.1234 1295.1988 1317.3208 1359.2126 1381.4208 1403.4713 1446.2430 1454.2578 1469.2548 1477.7750 1548.3957 1616.6791 1637.2579 1655.3997 2994.6457 3111.8180 3145.1270 3178.9202 3192.7553 3522.7821 3529.7416 11.5310 7.8063 7.9786 4.8555 10.7570 7.7856 6.1176 6.6082 4.3262 1.5877 6.0759 4.6504 3.4994 4.7708 10.7846 6.9249 7.8468 7.8590 3.6403 3.6393 3.0449 1.5569 3.0477 2.1134 4.6740 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