Gaussian 09 GINC-KIMIK2027 CBGUSER 000229503 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.07430000000001 0 1 AuxInfo=1/0/N:8,6,4,7,3,2,5,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4660.inp" -scrdir="/scratch/" chk=000229503.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 000229503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 5 22 3 4 8 9 5 10 11 6 12 13 7 14 7 15 16 17 18 19 20 21 1.4466 0.9715 1.5399 1.5431 1.5321 1.1183 1.5327 1.1057 1.108 1.5346 1.1052 1.1066 1.5371 1.1118 1.5331 1.1065 1.1072 1.1083 1.1038 1.0951 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 7 4 4 4 7 7 15 5 5 5 6 6 17 2 2 2 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 3 7 14 7 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 111.022 110.3154 110.4558 108.4688 110.6793 108.4218 108.4261 110.7273 110.9771 110.884 109.6964 109.2183 105.184 111.3076 109.9155 109.7637 109.9327 109.7884 105.9945 103.7215 109.8124 107.5121 112.4849 111.6891 111.2328 111.4002 109.7838 109.9269 109.7105 109.921 105.9528 110.3443 109.1427 110.682 110.1731 110.4011 106.0042 111.4211 111.8269 111.3326 107.4098 107.3908 107.2179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 22 22 22 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 7 14 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 19 20 21 19 20 21 19 20 21 1 7 14 1 7 14 1 7 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 176.1973 55.7723 -65.3808 55.625 177.6997 -65.7796 178.3084 -59.6169 56.9038 -62.9897 59.0849 175.6057 -56.5226 -178.5629 65.2315 -179.0749 58.8847 -57.3208 62.1209 -59.9194 -176.125 178.455 -61.3227 58.5938 -59.0745 61.1478 -178.9357 59.7271 179.9494 -60.1341 -174.3696 -55.7711 70.1336 62.8091 -178.5924 -52.6877 -51.988 66.6105 -167.4848 56.6519 178.3828 -65.4438 178.6823 -59.5868 56.5866 -65.0879 56.6431 172.8164 170.037 48.8364 -67.4584 55.0769 -66.1237 177.5815 -71.0745 167.7249 51.4301 -55.0241 65.5613 -177.6934 -176.7976 -56.2122 60.5331 67.075 -172.3396 -55.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2880 LenP2D= 10604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.88D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00438 0.00485 0.00565 0.01080 0.01853 0.01856 0.03583 0.03682 0.03994 0.04449 0.04620 0.04784 0.04824 0.04882 0.05445 0.05506 0.05539 0.05590 0.06095 0.06269 0.07368 0.07860 0.08065 0.08106 0.08170 0.08841 0.08982 0.12036 0.13978 0.14480 0.15867 0.16000 0.16093 0.16318 0.16391 0.18634 0.20511 0.26888 0.27337 0.27862 0.28597 0.28899 0.29176 0.29669 0.31799 0.32399 0.32779 0.32849 0.32877 0.32941 0.33015 0.33053 0.33172 0.33235 0.34080 0.34214 0.34347 0.40555 0.52227 RFO step: Lambda=-5.34975548D-07. 1 2 0.00099436 0.00000082 0.00000074 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79242 1.87386 2.93011 2.93202 2.91698 2.10281 2.90111 2.09099 2.09609 2.92365 2.09372 2.09898 2.91567 2.10743 2.92565 2.09146 2.09778 2.09501 2.09757 2.09059 2.09239 2.09008 1.89616 1.92353 1.93849 1.88502 1.94871 1.87699 1.88857 1.95208 1.93091 1.91553 1.90595 1.88785 1.86916 1.95360 1.91538 1.89708 1.92200 1.90827 1.86521 1.85625 1.95081 1.91265 1.94296 1.90554 1.89508 1.93683 1.92662 1.90764 1.91760 1.91164 1.86196 1.93415 1.88799 1.92328 1.91910 1.92426 1.87376 1.94305 1.93201 1.94198 1.88120 1.88379 1.87923 3.09892 0.97506 -1.12663 0.96010 3.08902 -1.13527 3.12910 -1.02516 1.03373 -1.08576 1.04317 3.10206 -0.95414 -3.09365 1.15542 -3.11724 1.02643 -1.00768 1.09668 -1.04283 -3.07694 3.11728 -1.07378 1.01516 -1.01125 1.08087 -3.11338 1.05109 -3.13997 -1.05103 -3.11216 -0.98331 1.10869 1.02783 -3.12650 -1.03450 -1.00067 1.12819 -3.06300 0.96843 3.09875 -1.14168 3.10418 -1.04869 0.99406 -1.13463 0.99569 3.03845 3.05326 0.94827 -1.09527 0.98018 -1.12480 3.11484 -1.11800 3.06020 1.01666 -0.96989 1.11653 -3.10397 -3.10545 -1.01904 1.04365 1.13786 -3.05891 -0.99622 0.00009 -0.00013 0.00015 0.00001 0.00011 -0.00006 -0.00009 -0.00003 -0.00006 0.00003 0.00000 -0.00007 0.00008 0.00000 0.00021 0.00004 -0.00005 -0.00007 -0.00007 -0.00005 -0.00005 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00006 0.00002 0.00005 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00005 -0.00003 -0.00001 -0.00004 0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00006 0.00000 -0.00003 -0.00001 0.00004 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 0.00005 0.00002 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00010 0.00008 0.00014 -0.00003 0.00001 0.00002 0.00000 -0.00007 -0.00004 -0.00003 -0.00005 -0.00002 -0.00005 -0.00001 0.00011 -0.00005 -0.00004 -0.00006 -0.00006 -0.00007 -0.00008 -0.00011 0.00015 -0.00002 0.00009 0.00004 -0.00015 0.00003 0.00001 -0.00017 0.00002 -0.00013 0.00008 0.00012 0.00009 -0.00003 -0.00006 0.00006 -0.00004 0.00000 0.00007 0.00028 0.00005 -0.00009 -0.00003 0.00000 -0.00019 -0.00002 -0.00014 0.00001 0.00008 -0.00003 0.00010 -0.00034 0.00017 0.00014 -0.00001 0.00000 0.00005 0.00009 0.00001 -0.00012 -0.00002 0.00004 0.00001 0.00002 -0.00015 0.00013 0.00004 0.00003 0.00008 -0.00011 -0.00011 -0.00007 -0.00002 -0.00002 0.00002 0.00006 0.00018 0.00010 0.00007 0.00019 0.00010 0.00012 0.00024 0.00016 0.00032 0.00036 0.00029 0.00025 0.00029 0.00022 0.00021 0.00025 0.00018 -0.00069 -0.00047 -0.00073 -0.00065 -0.00044 -0.00070 -0.00087 -0.00065 -0.00092 0.00018 0.00018 0.00023 0.00006 0.00005 0.00010 0.00012 0.00012 0.00016 0.00098 0.00109 0.00085 0.00062 0.00072 0.00048 0.00077 0.00088 0.00064 -0.00044 -0.00044 -0.00039 -0.00031 -0.00031 -0.00026 -0.00046 -0.00047 -0.00041 0.00012 -0.00025 0.00038 0.00011 0.00034 -0.00019 -0.00044 -0.00008 -0.00015 0.00023 0.00002 -0.00020 0.00029 0.00004 0.00074 0.00011 -0.00015 -0.00019 -0.00020 -0.00012 -0.00010 0.00007 -0.00007 0.00008 0.00012 -0.00044 0.00034 0.00004 -0.00016 -0.00034 -0.00012 -0.00031 -0.00004 0.00070 0.00015 0.00060 -0.00023 -0.00009 -0.00010 -0.00014 -0.00007 -0.00050 0.00080 0.00030 0.00044 -0.00050 -0.00055 0.00015 0.00007 -0.00013 0.00072 -0.00077 -0.00006 -0.00036 0.00084 0.00006 -0.00014 -0.00027 -0.00008 -0.00023 -0.00010 0.00045 -0.00009 -0.00004 0.00000 -0.00101 -0.00170 -0.00173 -0.00011 -0.00048 -0.00056 0.00046 0.00009 0.00001 0.00006 -0.00031 -0.00039 0.00076 0.00065 0.00091 0.00032 0.00020 0.00046 0.00029 0.00018 0.00044 0.00088 0.00055 0.00078 0.00131 0.00098 0.00121 0.00145 0.00112 0.00135 -0.00175 -0.00084 -0.00157 -0.00135 -0.00043 -0.00117 -0.00188 -0.00097 -0.00170 -0.00110 -0.00005 -0.00015 -0.00106 0.00000 -0.00011 -0.00129 -0.00023 -0.00034 0.00064 0.00050 0.00009 0.00045 0.00031 -0.00010 0.00115 0.00102 0.00060 0.00090 0.00162 0.00126 0.00023 0.00094 0.00058 0.00033 0.00105 0.00069 0.00022 -0.00017 0.00052 0.00008 0.00035 -0.00017 -0.00044 -0.00015 -0.00020 0.00019 -0.00003 -0.00022 0.00024 0.00003 0.00086 0.00007 -0.00019 -0.00025 -0.00026 -0.00020 -0.00018 -0.00004 0.00008 0.00006 0.00021 -0.00040 0.00019 0.00007 -0.00015 -0.00051 -0.00009 -0.00044 0.00004 0.00082 0.00024 0.00057 -0.00029 -0.00002 -0.00014 -0.00013 0.00000 -0.00023 0.00085 0.00022 0.00041 -0.00051 -0.00074 0.00013 -0.00007 -0.00012 0.00080 -0.00080 0.00005 -0.00071 0.00101 0.00020 -0.00015 -0.00027 -0.00003 -0.00014 -0.00009 0.00033 -0.00011 0.00000 0.00001 -0.00099 -0.00184 -0.00160 -0.00008 -0.00045 -0.00048 0.00035 -0.00002 -0.00006 0.00004 -0.00033 -0.00037 0.00083 0.00083 0.00101 0.00039 0.00039 0.00057 0.00042 0.00042 0.00060 0.00120 0.00090 0.00107 0.00156 0.00126 0.00143 0.00166 0.00136 0.00153 -0.00244 -0.00131 -0.00231 -0.00200 -0.00087 -0.00187 -0.00275 -0.00162 -0.00262 -0.00092 0.00014 0.00008 -0.00100 0.00005 -0.00001 -0.00117 -0.00011 -0.00017 0.00161 0.00159 0.00093 0.00106 0.00104 0.00038 0.00192 0.00190 0.00124 0.00046 0.00117 0.00087 -0.00008 0.00063 0.00033 -0.00013 0.00058 0.00028 2.79264 1.87369 2.93063 2.93210 2.91733 2.10265 2.90067 2.09084 2.09589 2.92384 2.09369 2.09875 2.91591 2.10747 2.92650 2.09153 2.09758 2.09475 2.09731 2.09039 2.09221 2.09004 1.89624 1.92359 1.93870 1.88462 1.94889 1.87707 1.88842 1.95157 1.93082 1.91509 1.90599 1.88867 1.86940 1.95417 1.91509 1.89706 1.92185 1.90814 1.86521 1.85602 1.95166 1.91287 1.94337 1.90503 1.89433 1.93696 1.92655 1.90752 1.91840 1.91084 1.86201 1.93345 1.88899 1.92348 1.91895 1.92399 1.87372 1.94291 1.93191 1.94231 1.88109 1.88379 1.87924 3.09794 0.97322 -1.12823 0.96002 3.08857 -1.13575 3.12945 -1.02518 1.03367 -1.08572 1.04284 3.10170 -0.95331 -3.09282 1.15642 -3.11686 1.02682 -1.00712 1.09710 -1.04241 -3.07635 3.11848 -1.07288 1.01623 -1.00970 1.08213 -3.11195 1.05275 -3.13861 -1.04950 -3.11460 -0.98461 1.10639 1.02583 -3.12737 -1.03637 -1.00342 1.12657 -3.06562 0.96751 3.09889 -1.14160 3.10317 -1.04864 0.99406 -1.13579 0.99558 3.03827 3.05487 0.94986 -1.09434 0.98124 -1.12376 3.11522 -1.11608 3.06210 1.01789 -0.96942 1.11770 -3.10310 -3.10553 -1.01841 1.04397 1.13773 -3.05833 -0.99595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000041 0.004255 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.132313e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 5 22 3 4 8 9 5 10 11 6 12 13 7 14 7 15 16 17 18 19 20 21 1.4777 0.9916 1.5505 1.5516 1.5436 1.1128 1.5352 1.1065 1.1092 1.5471 1.1079 1.1107 1.5429 1.1152 1.5482 1.1068 1.1101 1.1086 1.11 1.1063 1.1072 1.106 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 7 4 4 4 7 7 15 5 5 5 6 6 17 2 2 2 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 22 22 22 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 3 14 14 14 4 4 4 15 15 15 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 7 14 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 19 20 21 19 20 21 19 20 21 1 7 14 1 7 14 1 7 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 177.5553 55.8668 -64.5513 55.0095 176.9879 -65.0462 179.2841 -58.7375 59.2284 -62.2092 59.7692 177.7351 -54.6683 -177.2531 66.2006 -178.6049 58.8102 -57.7361 62.8353 -59.7496 -176.2959 178.607 -61.5233 58.1642 -57.9406 61.9291 -178.3834 60.223 -179.9073 -60.2198 -178.3138 -56.3394 63.5233 58.8906 -179.135 -59.2723 -57.334 64.6404 -175.4969 55.4872 177.5454 -65.4133 177.8561 -60.0856 56.9556 -65.0092 57.049 174.0903 174.9386 54.332 -62.7545 56.1602 -64.4465 178.4671 -64.0568 175.3365 58.2501 -55.5704 63.9723 -177.8445 -177.9294 -58.3868 59.7965 65.1947 -175.2627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,6,4,7,3,2,5,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733343 0.000000 2.343834 1.539902 0.000000 4.206476 1.543107 2.530311 0.000000 1.446564 2.528069 1.532703 2.942967 0.000000 3.785192 2.541079 2.965958 1.534582 2.520243 0.000000 2.441849 2.982528 2.552248 2.534188 1.537128 1.533074 0.000000 4.862980 1.532104 2.523432 2.529485 3.883583 3.895595 4.393052 0.000000 4.089476 1.118297 2.170933 2.173111 2.781375 2.788159 3.357927 2.163572 0.000000 2.603334 2.193876 1.105740 3.500598 2.171229 3.970065 3.503347 2.781044 2.511959 0.000000 2.505720 2.194397 1.107989 2.835598 2.166753 3.402741 2.847565 2.758966 3.102659 1.758432 0.000000 5.272549 2.182738 3.491169 1.105151 3.949191 2.175465 3.490913 2.765774 2.503305 4.347046 3.841199 0.000000 4.370637 2.181898 2.814589 1.106635 3.361837 2.174727 2.821986 2.751486 3.093748 3.829817 2.669683 1.766347 0.000000 2.072795 2.885018 2.201079 3.447778 1.111780 2.878961 2.199236 4.284884 2.685589 2.492436 3.098454 4.284827 4.120536 0.000000 4.595448 3.499097 3.967583 2.174602 3.480988 1.106547 2.172339 4.698246 3.798175 5.015264 4.226176 2.508696 2.488313 3.881469 0.000000 4.180677 2.832046 3.397980 2.176909 2.822869 1.107178 2.175510 4.237150 2.620820 4.225881 4.096509 2.491978 3.089805 2.737277 1.767411 0.000000 2.605521 3.415373 2.843449 2.832024 2.169848 2.179541 1.108254 4.605089 4.064284 3.839487 2.691354 3.833868 2.669713 3.097601 2.489803 3.093161 0.000000 2.772030 3.980576 3.508556 3.493554 2.186212 2.179078 1.103774 5.443319 4.170311 4.337892 3.849802 4.331162 3.829885 2.496584 2.518736 2.490827 1.766656 0.000000 5.815325 2.184551 3.487679 2.783220 4.703357 4.215887 5.025280 1.095141 2.509614 3.785320 3.781463 2.564822 3.092232 4.996649 4.890518 4.436404 5.296038 6.036687 0.000000 4.995921 2.190072 2.801203 2.806083 4.210319 4.224208 4.585323 1.095761 3.094604 3.158600 2.582594 3.142850 2.573884 4.839403 4.894881 4.800272 4.530254 5.683882 1.765820 0.000000 5.025686 2.183841 2.771982 3.492970 4.205412 4.715576 5.026839 1.095664 2.511218 2.574949 3.085939 3.772213 3.769901 4.475465 5.617601 4.940596 5.294614 6.037661 1.765527 1.764067 0.000000 0.971497 4.497148 3.223906 4.784289 2.011123 4.070970 2.608165 5.733493 4.758031 3.519606 3.409001 5.827777 4.976127 2.383411 4.756586 4.389739 2.803117 2.532849 6.638154 5.888226 5.940120 0.000000 2.9356676 1.6247843 1.1312595 -9.88292 -9.87750 -9.87131 -0.92483 -0.75112 -0.68670 -0.65886 -0.60531 -0.53969 -0.52948 -0.49202 -0.44329 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 -18.74181 -9.93784 -9.89346 -9.88814 -9.88672 -9.88292 -9.87750 -9.87131 -0.92483 -0.75112 -0.68670 -0.65886 -0.60531 -0.53969 -0.52948 -0.49202 -0.44329 -0.41998 -0.39435 -0.39122 -0.36953 -0.35181 -0.33615 -0.32359 -0.31757 -0.30457 -0.28916 -0.27432 -0.26948 -0.26446 -0.24645 -0.20568 0.05460 0.08937 0.09554 0.10831 0.12300 0.12581 0.13665 0.14544 0.15260 0.17105 0.17759 0.18158 0.18614 0.19157 0.19233 0.20418 0.21214 0.21504 0.23625 0.25281 0.26486 0.27359 0.28381 0.28909 0.30700 0.32484 0.33249 0.35701 0.37022 0.37774 0.38154 0.38866 0.40442 0.43031 0.47257 0.48046 0.49964 0.50146 0.52069 0.53079 0.55834 0.64612 0.72836 0.74924 0.77401 0.81574 0.84914 0.91711 0.92426 0.96405 0.98487 0.99581 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85950 0.94167 0.91054 0.97444 1.19507 1.29110 0.19178 0.45189 0.49764 1.17432 0.81420 0.72377 0.53248 0.86306 0.85977 0.89332 0.00337 0.00290 0.12513 1.17428 0.81415 0.72542 0.62087 0.86060 0.89544 0.91477 0.06181 0.16867 0.21664 1.17429 0.81422 0.72364 0.62578 0.88625 0.87384 0.90168 0.13136 0.10452 0.18496 1.17446 0.81408 0.74555 0.53340 0.79438 0.84519 0.90298 0.04808 0.05535 0.15980 1.17428 0.81424 0.72269 0.61891 0.85688 0.89896 0.90927 0.05803 0.16198 0.19611 1.17429 0.81421 0.72585 0.61619 0.88689 0.87298 0.91038 0.15673 0.09561 0.19055 1.17423 0.81428 0.72612 0.70080 0.89164 0.91299 0.91627 0.17365 0.21891 0.23112 0.51402 0.28935 0.51403 0.26934 0.50992 0.27590 0.51621 0.28410 0.51365 0.29564 0.51904 0.28126 0.51521 0.28486 0.51460 0.28655 0.51032 0.27461 0.51703 0.29378 0.51569 0.26882 0.51472 0.26998 0.51537 0.26518 0.50019 0.17090 0.0605 -1.7052 -0.8176 1.8920 -47.8283 -54.2569 -50.4177 -3.6792 -1.7663 -1.0589 3.0060 -3.4226 0.4166 -3.6792 -1.7663 -1.0589 35.2529 -1.7644 0.7655 -4.6510 -6.6740 -5.0937 2.7786 0.5636 -1.3251 -2.0655 -747.6787 -499.8024 -113.9319 21.8372 0.2267 0.0031 -7.3737 1.9955 -0.0442 -241.7878 -164.3722 -103.1093 -3.0419 1.0494 3.4430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,6,4,7,3,2,5,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.814892 0.000000 2.412054 1.550547 0.000000 4.309090 1.551559 2.544357 0.000000 1.477686 2.555894 1.535204 2.972377 0.000000 3.861309 2.567914 2.977310 1.547128 2.544682 0.000000 2.501105 2.998364 2.541669 2.550505 1.542908 1.548185 0.000000 4.961760 1.543597 2.550999 2.560746 3.921060 3.939451 4.422035 0.000000 4.132040 1.112762 2.170021 2.164819 2.797167 2.805456 3.369014 2.166633 0.000000 2.632805 2.199479 1.106505 3.512352 2.167638 3.982803 3.494807 2.797438 2.511412 0.000000 2.604767 2.190199 1.109204 2.825920 2.156150 3.380575 2.800484 2.788854 3.093130 1.782207 0.000000 5.368357 2.190046 3.506419 1.107950 3.977208 2.191021 3.512859 2.796986 2.492327 4.358634 3.839140 0.000000 4.490662 2.178490 2.821006 1.110730 3.386229 2.182957 2.829161 2.773063 3.080863 3.834741 2.649125 1.781988 0.000000 2.128878 2.823519 2.173807 3.367969 1.115204 2.805033 2.172728 4.242505 2.604681 2.491818 3.079661 4.190332 4.056050 0.000000 4.676115 3.527388 3.980092 2.193512 3.503982 1.106753 2.187819 4.747534 3.817451 5.028711 4.202859 2.536910 2.506784 3.813776 0.000000 4.210883 2.851706 3.395750 2.182016 2.828022 1.110097 2.185914 4.273488 2.634984 4.224025 4.069014 2.501834 3.096329 2.630983 1.778371 0.000000 2.691655 3.395389 2.800475 2.829071 2.162552 2.190330 1.108629 4.595560 4.044087 3.798422 2.601830 3.842431 2.655455 3.079298 2.516903 3.103666 0.000000 2.789487 4.007396 3.504428 3.515540 2.189774 2.195139 1.109988 5.481748 4.196794 4.335422 3.808365 4.359837 3.841941 2.499736 2.531164 2.510156 1.787569 0.000000 5.920055 2.201994 3.521857 2.811865 4.748662 4.262128 5.062051 1.106290 2.521551 3.812366 3.813423 2.592817 3.112873 4.946700 4.942759 4.479436 5.296705 6.084358 0.000000 5.102967 2.194704 2.819341 2.834385 4.238399 4.258483 4.599715 1.107244 3.096805 3.169483 2.601099 3.179936 2.590299 4.801716 4.935485 4.830499 4.502650 5.705687 1.788340 0.000000 5.102499 2.201020 2.800589 3.528466 4.236798 4.761396 5.053959 1.106021 2.520478 2.591444 3.131033 3.807804 3.798642 4.444370 5.669050 4.976028 5.283006 6.073543 1.789037 1.786838 0.000000 0.991605 4.557046 3.282946 4.858603 2.025734 4.108929 2.650953 5.821087 4.769661 3.555379 3.508967 5.889790 5.082432 2.416768 4.801210 4.368374 2.913589 2.521952 6.724517 5.994402 6.010827 0.000000 2.8996868 1.5805526 1.1024443 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2875 LenP2D= 10579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.92D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.651094287383 -349.710790224264 -0.059695936881 -349.888695129453 -0.177904905189 -349.890590683329 -0.001895553876 -349.892903240338 -0.002312557008 -349.892966598221 -0.000063357883 -349.892971250183 -0.000004651962 -349.892875350446 0.000095899737 -349.892875507968 -0.000000157523 -349.892875504930 0.000000003039 -349.892875523404 -0.000000018474 -349.892875524062 -0.000000000658 -349.892875524118 -0.000000000055 -349.892875524117 0.000000000000 -349.892875524 14 3.482809382339e+02 -1.630391748788e+03 5.243331715026e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18354488. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37849281e-02 -6.70869695e-01 -3.21672358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004900121 0.021907817 0.011051904 -0.004642689 0.002039171 0.000996460 -0.001797462 -0.001918704 -0.006034174 -0.001929722 -0.001764120 -0.003259249 0.002915090 0.002943429 0.006128014 -0.000441120 -0.011892729 0.001170309 -0.002396358 -0.000798951 -0.001317447 -0.002258441 0.001521845 -0.003658740 0.000415726 -0.000664667 0.003819081 0.000712387 -0.000202333 -0.002480452 0.000959504 -0.004033109 0.000653542 -0.001735908 -0.000674605 -0.001348364 0.001105322 0.001948766 0.002150992 -0.007183998 -0.004724639 -0.001995819 0.000313949 -0.001171813 -0.000008650 -0.000595123 0.000988014 -0.001811479 -0.001805131 0.003020207 -0.000018045 0.003323607 -0.000889150 -0.002871105 -0.006147398 -0.003935160 -0.001982225 0.001541623 -0.000272091 0.007281308 -0.000287498 0.006577440 -0.002846470 0.015033518 -0.008004617 -0.003619393 0.021907817 0.004890373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -349.896649087814 -349.896714691780 -0.000065603966 -349.896714299926 0.000000391854 -349.896715487990 -0.000001188064 -349.896676358694 0.000039129295 -349.896676462169 -0.000000103475 -349.896676477607 -0.000000015438 -349.896676505672 -0.000000028065 -349.896676506158 -0.000000000486 -349.896676506179 -0.000000000021 -349.896676506174 0.000000000005 -349.896676506 11 3.480156579035e+02 -1.623122593124e+03 5.208414294708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18353733. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 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 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 -18.747980 -9.940008 -9.897078 -9.892383 -9.889706 -9.886425 -9.880507 -9.877328 -0.914251 -0.749348 -0.684662 -0.658571 -0.603912 -0.538528 -0.526224 -0.491987 -0.440075 -0.416075 -0.393873 -0.390420 -0.367551 -0.354315 -0.334657 -0.321369 -0.318941 -0.304277 -0.290110 -0.276806 -0.269815 -0.266663 -0.250764 -0.207918 0.048355 0.085672 0.091707 0.111231 0.118811 0.123860 0.135719 0.140917 0.147318 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1.385371 1.195928 1.118616 1.218312 1.345589 1.137879 1.172817 1.284118 1.449850 1.556076 1.539176 1.303429 1.286516 1.400279 1.564209 1.444535 1.520529 1.607966 1.494546 1.469219 1.491316 1.651211 1.671269 2.299786 2.450030 2.459536 2.365073 2.242340 2.282736 1.974895 2.233459 2.119955 2.077308 1.989875 2.205197 2.666920 3.068771 2.988387 3.110099 3.062112 2.951403 3.070202 2.913371 2.937397 2.626764 2.733324 2.645304 2.595403 2.706058 2.692734 2.652865 2.728698 2.633052 2.608090 2.784064 2.920705 2.937907 4.871583 57.420059 57.413517 57.412039 57.398479 57.366793 57.379818 57.388040 105.847364 3.480156579035D+02 PT301S Fri Jan 5 11:20:35 2018 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 O C C C C C C C H H H H H H H H H H H H H H -0.445927 0.007679 -0.452652 -0.420536 -0.073274 -0.411359 -0.443678 -0.760008 0.196630 0.216638 0.214180 0.199693 0.190709 0.199699 0.199932 0.198855 0.215071 0.189188 0.215492 0.215297 0.219453 0.328917 0.00000 -9.88643 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85943 0.94564 0.92640 0.95968 1.17451 1.29648 0.20564 0.44933 0.50229 1.17435 0.81420 0.72387 0.53773 0.85582 0.85479 0.89609 0.00656 0.00599 0.13098 1.17429 0.81417 0.72524 0.62226 0.85643 0.89636 0.91296 0.05810 0.16725 0.21141 1.17431 0.81423 0.72319 0.62974 0.88178 0.86929 0.90045 0.13015 0.10288 0.18693 1.17448 0.81409 0.74264 0.53802 0.78313 0.83861 0.90772 0.03829 0.05762 0.16232 1.17430 0.81425 0.72259 0.62657 0.85010 0.89591 0.90735 0.06104 0.16201 0.19389 1.17431 0.81422 0.72531 0.61825 0.88224 0.86777 0.90898 0.15533 0.09018 0.18988 1.17426 0.81430 0.72469 0.70963 0.88427 0.90697 0.91077 0.17114 0.21636 0.22803 0.51610 0.28913 0.51331 0.27101 0.51015 0.28652 0.51488 0.28773 0.51222 0.30017 0.51707 0.30364 0.51440 0.28496 0.51326 0.29074 0.51053 0.27953 0.51446 0.30098 0.51102 0.27726 0.51017 0.27948 0.51098 0.27291 0.49109 0.18094 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 O C C C C C C C H H H H H H H H H H H H H H -0.451766 -0.000380 -0.438453 -0.412956 -0.056925 -0.408004 -0.426469 -0.740420 0.194772 0.215675 0.203328 0.197389 0.187605 0.179294 0.200640 0.196009 0.209943 0.184554 0.211729 0.210352 0.216111 0.327973 0.00000 -5.31307559e-02 -7.13819436e-01 -3.35445279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1350 -1.8143 -0.8526 2.0092 -48.2878 -54.4563 -50.5417 -4.0695 -1.9271 -0.9643 2.8074 -3.3610 0.5536 -4.0695 -1.9271 -0.9643 33.0843 -3.2376 0.7189 -5.8123 -8.0880 -6.7309 2.2854 0.2720 -1.4883 -1.9627 -768.5582 -505.2121 -113.4413 16.2920 -4.1287 -3.6627 -6.9313 2.6879 0.8842 -249.4591 -168.9617 -104.7024 -3.3782 1.6950 2.7597 0 -349.8966765 2.97E-9 7.786E-5 2.0872535,-2.4988123,0.4115588,-3.0255367,-1.4327801,-0.7169322 C01 [X(C7H14O1)] -0.0531308 -0.7138194 -0.3354453 @ 0.000128254 0.000060126 -0.000068210 -0.000117428 -0.000155297 -0.000012898 0.000293851 0.000112863 0.000026914 0.000037343 0.000027530 0.000012401 -0.000102992 0.000017769 0.000053882 -0.000126688 -0.000174886 -0.000009051 0.000266949 0.000116571 0.000034747 -0.000098335 0.000044611 0.000002918 0.000016997 0.000026433 0.000054117 -0.000011841 -0.000032810 0.000002683 -0.000072758 -0.000005738 -0.000059738 0.000004512 -0.000004493 -0.000009893 0.000006293 -0.000012649 -0.000067728 -0.000066837 -0.000033240 -0.000000335 -0.000034670 -0.000047749 -0.000011888 0.000051951 0.000029905 0.000052556 0.000004049 -0.000063345 -0.000062942 -0.000056934 0.000029350 0.000025779 0.000036036 -0.000002314 0.000016920 -0.000006846 -0.000018826 -0.000048836 -0.000047488 -0.000002489 0.000001603 -0.000103419 0.000088677 0.000066998 100.07430000000001 AuxInfo=1/0/N:8,6,4,7,3,2,5,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000229503 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,6,4,7,3,2,5,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21893.inp" -scrdir="/scratch/" chk=000229503-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 000229503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000320 0.000090 0.004254 0.001417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 404.3688285481 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:8,6,4,7,3,2,5,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.814892 0.000000 2.412054 1.550547 0.000000 4.309090 1.551559 2.544357 0.000000 1.477687 2.555894 1.535204 2.972377 0.000000 3.861309 2.567913 2.977309 1.547128 2.544681 0.000000 2.501105 2.998364 2.541669 2.550505 1.542907 1.548185 0.000000 4.961760 1.543597 2.550999 2.560746 3.921060 3.939451 4.422035 0.000000 4.132041 1.112762 2.170021 2.164819 2.797168 2.805456 3.369015 2.166633 0.000000 2.632805 2.199479 1.106505 3.512353 2.167639 3.982803 3.494807 2.797438 2.511413 0.000000 2.604767 2.190199 1.109203 2.825920 2.156150 3.380574 2.800483 2.788854 3.093130 1.782207 0.000000 5.368357 2.190046 3.506419 1.107949 3.977208 2.191021 3.512859 2.796986 2.492327 4.358634 3.839140 0.000000 4.490662 2.178490 2.821005 1.110731 3.386229 2.182958 2.829162 2.773063 3.080864 3.834741 2.649124 1.781989 0.000000 2.128879 2.823519 2.173808 3.367968 1.115204 2.805033 2.172728 4.242504 2.604681 2.491818 3.079660 4.190332 4.056050 0.000000 4.676115 3.527387 3.980092 2.193512 3.503981 1.106753 2.187819 4.747534 3.817451 5.028711 4.202858 2.536910 2.506784 3.813776 0.000000 4.210883 2.851706 3.395750 2.182017 2.828022 1.110098 2.185914 4.273488 2.634985 4.224026 4.069014 2.501835 3.096331 2.630983 1.778371 0.000000 2.691655 3.395389 2.800475 2.829072 2.162553 2.190330 1.108630 4.595560 4.044088 3.798423 2.601831 3.842431 2.655456 3.079299 2.516902 3.103667 0.000000 2.789487 4.007395 3.504428 3.515539 2.189774 2.195138 1.109987 5.481748 4.196794 4.335422 3.808365 4.359837 3.841941 2.499737 2.531163 2.510155 1.787569 0.000000 5.920056 2.201995 3.521857 2.811865 4.748662 4.262128 5.062051 1.106292 2.521551 3.812367 3.813423 2.592816 3.112873 4.946700 4.942759 4.479437 5.296707 6.084358 0.000000 5.102967 2.194705 2.819341 2.834386 4.238399 4.258483 4.599715 1.107244 3.096805 3.169483 2.601099 3.179935 2.590299 4.801716 4.935485 4.830499 4.502651 5.705687 1.788341 0.000000 5.102499 2.201021 2.800590 3.528466 4.236799 4.761396 5.053959 1.106021 2.520478 2.591445 3.131034 3.807804 3.798642 4.444370 5.669050 4.976029 5.283007 6.073543 1.789038 1.786838 0.000000 0.991604 4.557046 3.282945 4.858603 2.025734 4.108928 2.650953 5.821087 4.769661 3.555379 3.508967 5.889790 5.082432 2.416768 4.801210 4.368374 2.913590 2.521952 6.724517 5.994402 6.010827 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:8,6,4,7,3,2,5,1/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8996871 1.5805525 1.1024443 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= 2926 NPrTT= 14406 LenC2= 2875 LenP2D= 10579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.92D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.666202737250 -349.723164263063 -0.056961525813 -349.891701951479 -0.168537688416 -349.893808009603 -0.002106058124 -349.896569551979 -0.002761542376 -349.896634527725 -0.000064975746 -349.896639127911 -0.000004600186 -349.896701305026 -0.000062177114 -349.896701416051 -0.000000111025 -349.896701414715 0.000000001336 -349.896701426946 -0.000000012231 -349.896701427601 -0.000000000655 -349.896701427632 -0.000000000031 -349.896701427635 -0.000000000004 -349.896701428 14 3.480155336861e+02 -1.623122450655e+03 5.208413869930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18353917. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18356103. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 6.67D+01 2.23D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 3.05D+00 2.99D-01. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 5.72D-03 9.16D-03. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 6.87D-07 9.01D-05. 25 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 1.79D-11 3.98D-07. 3 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 9.32D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 292 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.040 1.549 77.278 0.060 0.716 64.683 122.417 -1.300 117.133 -1.056 2.858 113.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT528.500S Fri Jan 5 11:22:53 2018 -18.74798 -9.94001 -9.89708 -9.89238 -9.88971 -9.88643 -9.88051 -9.87733 -0.91425 -0.74935 -0.68466 -0.65857 -0.60391 -0.53853 -0.52622 -0.49199 -0.44008 -0.41608 -0.39387 -0.39042 -0.36755 -0.35432 -0.33466 -0.32137 -0.31894 -0.30428 -0.29011 -0.27681 -0.26982 -0.26666 -0.25076 -0.20792 0.04835 0.08567 0.09170 0.11123 0.11881 0.12386 0.13572 0.14092 0.14732 0.16083 0.17593 0.17929 0.18188 0.18785 0.19241 0.19844 0.20402 0.21114 0.22996 0.24404 0.25950 0.26879 0.28276 0.28644 0.30622 0.32293 0.32804 0.34914 0.36507 0.37531 0.38134 0.38734 0.39741 0.42005 0.46897 0.47415 0.49267 0.49653 0.51443 0.52788 0.54949 0.63492 0.73427 0.74672 0.78064 0.80788 0.84507 0.91215 0.91830 0.96188 0.97972 0.98784 1.02359 1.04179 1.06680 1.07461 1.09326 1.11662 1.15409 1.17359 1.18888 1.19647 1.20394 1.21982 1.34603 1.41933 1.46225 1.74482 22.44970 22.57661 22.59330 22.65176 22.66304 22.68069 22.69200 41.53907 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 O C C C C C C C H H H H H H H H H H H H H H -0.451767 -0.000462 -0.438468 -0.412916 -0.056922 -0.408005 -0.426479 -0.740413 0.194794 0.215677 0.203339 0.197386 0.187606 0.179307 0.200640 0.196015 0.209947 0.184550 0.211731 0.210352 0.216111 0.327974 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.123793 0.194332 -0.019452 -0.027923 0.122385 -0.011350 -0.031982 -0.102218 0.00000 -3.69417824e-02 7.15530976e-01 3.33913449e-01 8.70397822e+01 1.54905698e+00 7.72784196e+01 6.02511518e-02 7.16280240e-01 6.46827349e+01 -22.1536 -0.0009 -0.0003 0.0002 12.2754 30.0528 141.9743 150.5916 213.1127 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 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